Crystallography Open Database

Information card for entry 1518803

Preview

Coordinates	1518803.cif
External links	PubChem

Structure parameters

Formula	C46 H48 Mo2 N4 O4
Calculated formula	C46 H48 Mo2 N4 O4
SMILES	[Mo]1234[Mo]([O]=C(O2)C)(OC(=[O]1)C)([n]1c(N4c2c(cccc2C)C)cccc1c1c(cccc1C)C)N(c1[n]3c(ccc1)c1c(cccc1C)C)c1c(cccc1C)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	9.6189 ± 0.0002 Å
b	10.2292 ± 0.0002 Å
c	12.1372 ± 0.0003 Å
α	109.515 ± 0.001°
β	94.157 ± 0.001°
γ	107.992 ± 0.001°
Cell volume	1049.82 ± 0.04 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0276
Residual factor for significantly intense reflections	0.0243
Weighted residual factors for significantly intense reflections	0.0639
Weighted residual factors for all reflections included in the refinement	0.0667
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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.	1518803.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.	1518803.cif
133665	2015-03-08	cif/ Adding structures of 1518803 via cif-deposit CGI script.	1518803.cif