Crystallography Open Database

Information card for entry 4339536

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Coordinates	4339536.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H30 Cr N8
Calculated formula	C36 H30 Cr N8
SMILES	[Cr]1234(N(c5ccc(cc5)C)c5ccccc5[N]1=Nc1[n]2cccc1)[n]1c(N=[N]3c2c(N4c3ccc(cc3)C)cccc2)cccc1
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	17.069 ± 0.002 Å
b	18.518 ± 0.002 Å
c	19.202 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	6069.4 ± 1.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0684
Residual factor for significantly intense reflections	0.0585
Weighted residual factors for significantly intense reflections	0.1192
Weighted residual factors for all reflections included in the refinement	0.1228
Goodness-of-fit parameter for all reflections included in the refinement	1.322
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.	4339536.cif
117369	2014-06-14	cif/ Adding structures of 4339536 via cif-deposit CGI script.	4339536.cif