Crystallography Open Database

Information card for entry 4339538

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Coordinates	4339538.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H44 Mo2 N14 O
Calculated formula	C56 H44 Mo2 N14 O
SMILES	[Mo]123(O[Mo]456([n]7ccccc7N=[N]5c5ccccc5)[n]5ccccc5N=[N]6c5ccccc5N4c4ccccc4)([n]4ccccc4N=[N]1c1ccccc1)[n]1ccccc1N=[N]3c1ccccc1N2c1ccccc1
Title of publication	Singlet diradical complexes of chromium, molybdenum, and tungsten with azo anion radical ligands from M(CO)6 precursors.
Authors of publication	Sanyal, Anasuya; Chatterjee, Sudipta; Castiñeiras, Alfonso; Sarkar, Biprajit; Singh, Priti; Fiedler, Jan; Zális, Stanislav; Kaim, Wolfgang; Goswami, Sreebrata
Journal of publication	Inorganic chemistry
Year of publication	2007
Journal volume	46
Journal issue	21
Pages of publication	8584 - 8593
a	12.887 ± 0.014 Å
b	13.048 ± 0.014 Å
c	30.18 ± 0.03 Å
α	90°
β	93.941 ± 0.019°
γ	90°
Cell volume	5063 ± 9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.1546
Residual factor for significantly intense reflections	0.0607
Weighted residual factors for significantly intense reflections	0.1212
Weighted residual factors for all reflections included in the refinement	0.1743
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
179498 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/95.	4339538.cif
117371	2014-06-14	cif/ Adding structures of 4339538 via cif-deposit CGI script.	4339538.cif