Crystallography Open Database

Information card for entry 1518802

Preview

Coordinates	1518802.cif

Structure parameters

Formula	C68 H88 F6 Mo2 N4 O4
Calculated formula	C68 H88 F6 Mo2 N4 O4
SMILES	[Mo]1234[Mo]([O]=C(O1)C(F)(F)F)(OC(=[O]2)C(F)(F)F)(N(c1[n]3c(ccc1)c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)N(c1[n]4c(ccc1)c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.CCCCCC
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	22.0604 ± 0.0011 Å
b	13.642 ± 0.0006 Å
c	23.0026 ± 0.001 Å
α	90°
β	107.66 ± 0.002°
γ	90°
Cell volume	6596.3 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0384
Residual factor for significantly intense reflections	0.0309
Weighted residual factors for significantly intense reflections	0.0781
Weighted residual factors for all reflections included in the refinement	0.0824
Goodness-of-fit parameter for all reflections included in the refinement	1.101
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
176729 (current)	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.	1518802.cif
133664	2015-03-08	cif/ Adding structures of 1518802 via cif-deposit CGI script.	1518802.cif