Crystallography Open Database

Information card for entry 4335189

Preview

Coordinates	4335189.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H11 Cl Mo N4 O2
Calculated formula	C10 H11 Cl Mo N4 O2
SMILES	[Mo]1234(Cl)(c5n(n[n+](n5)C)C)([cH]5[cH]4[cH]3[cH]2[cH]15)(C#[O])C#[O]
Title of publication	Synthesis and Comparison of Transition Metal Complexes of Abnormal and Normal Tetrazolylidenes: A Neglected Ligand Species
Authors of publication	Lars-Arne Schaper; Xuhui Wei; Philipp J. Altmann; Karl Öfele; Alexander Pöthig; Markus Drees; János Mink; Eberhardt Herdtweck; Bettina Bechlars; Wolfgang A. Herrmann; Fritz E. Kühn
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	7031 - 7044
a	19.9942 ± 0.0002 Å
b	19.9942 ± 0.0002 Å
c	7.4709 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	2986.63 ± 0.06 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 K
Number of distinct elements	6
Space group number	85
Hermann-Mauguin space group symbol	P 4/n :2
Hall space group symbol	-P 4a
Residual factor for all reflections	0.0316
Residual factor for significantly intense reflections	0.0239
Weighted residual factors for significantly intense reflections	0.0479
Weighted residual factors for all reflections included in the refinement	0.0503
Goodness-of-fit parameter for all reflections included in the refinement	1.071
Diffraction radiation probe	x-ray
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
179454 (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 4/33/51.	4335189.cif
101096	2014-02-10	cif/ Adding structures of 4335189 via cif-deposit CGI script.	4335189.cif