Crystallography Open Database

Information card for entry 1518976

Preview

Coordinates	1518976.cif

Structure parameters

Formula	C54 H70 I2 Mo2 O10
Calculated formula	C54 H70 I2 Mo2 O10
SMILES	Ic1ccc(C2=[O][Mo]345[Mo]([O]=C(O4)c4c(cc(cc4C(C)C)C(C)C)C(C)C)(OC(=[O]5)c4ccc(I)cc4)([O]=C(O3)c3c(cc(cc3C(C)C)C(C)C)C(C)C)O2)cc1.O1CCCC1.O1CCCC1
Title of publication	Molecular ordering by halide-halide interactions in dimolybdenum p-halobenzoates
Authors of publication	Malcolm H. Chisholm; Christopher B. Durr; Thomas F. Spilker; Philip J. Young
Journal of publication	Inorganica Chimica Acta
Year of publication	2015
Journal volume	424
Pages of publication	300 - 307
a	10.0917 ± 0.0003 Å
b	10.463 ± 0.0002 Å
c	14.7965 ± 0.0004 Å
α	76.668 ± 0.002°
β	86.366 ± 0.001°
γ	65.537 ± 0.002°
Cell volume	1382.87 ± 0.07 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0635
Residual factor for significantly intense reflections	0.0381
Weighted residual factors for significantly intense reflections	0.0941
Weighted residual factors for all reflections included in the refinement	0.1277
Goodness-of-fit parameter for all reflections included in the refinement	1.116
Diffraction radiation probe	x-ray
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.	1518976.cif
134658	2015-04-03	cif/ Adding structures of 1518976 via cif-deposit CGI script.	1518976.cif