Crystallography Open Database

Information card for entry 4316795

Preview

Coordinates	4316795.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Tp(iPr)MoO2(OAr-2-CON(Me)Ph)
Formula	C32 H40 B Mo N7 O4
Calculated formula	C32 H40 B Mo N7 O4
SMILES	c1(c(cccc1)C(=O)N(C)c1ccccc1)O[Mo]12([n]3c(ccn3[BH](n3ccc(C(C)C)[n]13)n1ccc(C(C)C)[n]21)C(C)C)(=O)=O
Title of publication	cis-Dioxo- and cis-(Hydroxo)oxo-Mo(V) Complexes Stabilized by Intramolecular Hydrogen-Bonding
Authors of publication	Victor W. L. Ng; Michelle K. Taylor; Jonathan M. White; Charles G. Young
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	9460 - 9469
a	8.7355 ± 0.0008 Å
b	11.2816 ± 0.0009 Å
c	17.2653 ± 0.0012 Å
α	92.468 ± 0.006°
β	97.569 ± 0.007°
γ	103.852 ± 0.008°
Cell volume	1632.7 ± 0.2 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0524
Residual factor for significantly intense reflections	0.0466
Weighted residual factors for significantly intense reflections	0.1294
Weighted residual factors for all reflections included in the refinement	0.1369
Goodness-of-fit parameter for all reflections included in the refinement	1.118
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179247 (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 4/31/67.	4316795.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4316795.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4316795.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	4316795.cif
10301	2011-02-11	../uploads/cif-deposit/cod/cif Adding structures of 4316795 via cif-deposit CGI script.	4316795.cif