Crystallography Open Database

Information card for entry 1518807

Preview

Coordinates	1518807.cif

Structure parameters

Formula	C58 H78 F6 N4 O5 W2
Calculated formula	C58 H78 F6 N4 O5 W2
SMILES	[W]1234[W]([O]=C(O1)C(F)(F)F)([O]=C(O2)C(F)(F)F)(N(C=[N]3c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)N(C=[N]4c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.O1CCCC1
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	13.177 ± 0.0006 Å
b	19.7669 ± 0.0008 Å
c	22.1187 ± 0.0009 Å
α	90°
β	104.274 ± 0.002°
γ	90°
Cell volume	5583.4 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0438
Residual factor for significantly intense reflections	0.0305
Weighted residual factors for significantly intense reflections	0.0786
Weighted residual factors for all reflections included in the refinement	0.0883
Goodness-of-fit parameter for all reflections included in the refinement	0.982
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1518807.cif
133669	2015-03-08	cif/ Adding structures of 1518807 via cif-deposit CGI script.	1518807.cif