Crystallography Open Database

Information card for entry 4319339

4319338 << 4319339 >> 4319340

Preview

Coordinates	4319339.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C57 H45 N6 P3
Calculated formula	C57 H45 N6 P3
SMILES	n1c(nc(nc1N=P(c1ccccc1)(c1ccccc1)c1ccccc1)N=P(c1ccccc1)(c1ccccc1)c1ccccc1)N=P(c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Reaction of 2,4,6-Triazido-1,3,5-triazine with Triphenylphosphane. Syntheses and Characterization of the Novel 2-Triphenylphosphanimino-4-azidotetrazolo[5,1-a]-[1,3,5]triazine and 2,4,6-Tris(triphenylphosphanimino)-1,3,5-triazine
Authors of publication	Elmar Kessenich; Kurt Polborn; Axel Schulz
Journal of publication	Inorganic Chemistry
Year of publication	2001
Journal volume	40
Pages of publication	1102 - 1109
a	14.705 ± 0.003 Å
b	17.705 ± 0.004 Å
c	21.528 ± 0.003 Å
α	108.99 ± 0.015°
β	91.612 ± 0.013°
γ	111.66 ± 0.02°
Cell volume	4855 ± 1.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0968
Residual factor for significantly intense reflections	0.0636
Weighted residual factors for all reflections	0.1637
Weighted residual factors for significantly intense reflections	0.1434
Goodness-of-fit parameter for all reflections	1.026
Goodness-of-fit parameter for significantly intense reflections	1.083
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179273 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/93.	4319339.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	4319339.cif
134573	2015-04-01	cod/ (robertas@burundukas) The 'cif_fix_values' script was applied on the CIF files, which had notes in the COD database's table 'validations' generated by the 'cif_validate' validator about misspelling of the enumerable values of the data item '_symmetry_cell_setting'. There was used the option '--fix-only-misspelled'. And there were used 'cif_filter' later in the pipe. Read the log for more details. There were 595 distinct CIF files which had messages from validator. The 'cif_fix_values' script generated 417 messages about corrected misspelled values of enumerators to the log file. Some messages were generated by 'cif_filter' and some changes by the 'cif_filter' were done without messaging to the log file. The 'cif_fix_value' script corrected the enumerators of all data items presented in the file for the replacement of the misspelled values.	4319339.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4319339.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4319339.cif
16071	2011-03-20	../uploads/cif-deposit/cod/cif Adding structures of 4319339 via cif-deposit CGI script.	4319339.cif