Crystallography Open Database

Information card for entry 7110412

Preview

Coordinates	7110412.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C66 H14 F30 N6
Calculated formula	C66 H14 F30 N6
SMILES	c12ccc(n1)=C(c1[nH]c(cc1)C(=c1nc(cc1)C(=c1ccc(n1)C(=c1ccc([nH]1)=C(c1ccc(n1)=C2c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F
Title of publication	meso-Substituted expanded porphyrins: new and stable hexaphyrins
Authors of publication	Neves, Maria G. P. M. S.; Martins, Rosália M.; Tomé, Augusto C.; Silvestre, Armando J. D.; Silva, Artur M. S.; Félix, Vitor; Cavaleiro, José A. S.; Drew, Michael G. B.
Journal of publication	Chemical Communications
Year of publication	1999
Journal issue	4
Pages of publication	385
a	10.911 Å
b	27.242 Å
c	19.466 Å
α	90°
β	90.31°
γ	90°
Cell volume	5785.94 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.2304
Residual factor for significantly intense reflections	0.0785
Weighted residual factors for significantly intense reflections	0.2094
Weighted residual factors for all reflections included in the refinement	0.275
Goodness-of-fit parameter for all reflections included in the refinement	0.862
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
180218 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/04.	7110412.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.	7110412.cif
95118	2014-01-28	cif/ Adding structures of 7110412 via cif-deposit CGI script.	7110412.cif