Crystallography Open Database

Information card for entry 1518805

Preview

Coordinates	1518805.cif
External links	PubChem

Structure parameters

Formula	C62 H80 Mo2 N4 O4
Calculated formula	C62 H80 Mo2 N4 O4
SMILES	[Mo]1234[Mo]([O]=C(O2)C)(OC(=[O]1)C)([n]1c(N4c2c(cccc2C(C)C)C(C)C)cccc1c1c(C(C)C)cccc1C(C)C)N(c1[n]3c(ccc1)c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C
Title of publication	Synthesis and structure of mixed carboxylate-aminopyridinate and -amidinate complexes of dimolybdenum and ditungsten
Authors of publication	Irene Mendoza; Natalia Curado; Mario Carrasco; Eleuterio Alvarez; Riccardo Peloso; Amor Rodriguez; Ernesto Carmona
Journal of publication	Inorganica Chimica Acta
Year of publication	2015
Journal volume	424
Pages of publication	120 - 128
a	11.81 ± 0.0004 Å
b	17.5 ± 0.0005 Å
c	14.59 ± 0.0004 Å
α	90°
β	106.31 ± 0.001°
γ	90°
Cell volume	2894.04 ± 0.15 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0381
Residual factor for significantly intense reflections	0.0284
Weighted residual factors for significantly intense reflections	0.0684
Weighted residual factors for all reflections included in the refinement	0.0757
Goodness-of-fit parameter for all reflections included in the refinement	0.859
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1518805.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1518805.cif
133667	2015-03-08	cif/ Adding structures of 1518805 via cif-deposit CGI script.	1518805.cif