Crystallography Open Database

Information card for entry 1518913

Preview

Coordinates	1518913.cif

Structure parameters

Formula	C30 H34 Mo3 N4 O18
Calculated formula	C30 H29 Mo3 N4 O18
SMILES	[Mo]12345([Mo]678([Mo]91([O]26)(O3)(O7)(OC(=O)C(=O)O9)[n]1ccc(cc1)C)(O4)(OC(=O)C(=O)O8)[n]1ccc(cc1)C)(OC(=O)C(=O)O5)[n]1ccc(cc1)C.O.O.[nH+]1ccc(cc1)C
Title of publication	Solid state structures of dinuclear and trinuclear tungsten and molybdenum complexes with single metal-metal bonds
Authors of publication	Barbara Modec; Peter Bukovec
Journal of publication	Inorganica Chimica Acta
Year of publication	2015
Journal volume	424
Pages of publication	226 - 234
a	34.1179 ± 0.0004 Å
b	10.5434 ± 0.0001 Å
c	21.3704 ± 0.0003 Å
α	90°
β	92.1119 ± 0.0006°
γ	90°
Cell volume	7682.11 ± 0.16 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
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	0.0567
Residual factor for significantly intense reflections	0.0407
Weighted residual factors for significantly intense reflections	0.1083
Weighted residual factors for all reflections included in the refinement	0.1177
Goodness-of-fit parameter for all reflections included in the refinement	1.104
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.	1518913.cif
134494	2015-03-28	cif/ Adding structures of 1518913 via cif-deposit CGI script.	1518913.cif