Crystallography Open Database

Information card for entry 1518978

Preview

Coordinates	1518978.cif
External links	PubChem

Structure parameters

Common name	[Mo2(O2C-Ph-p-Cl)4],2(THF)
Formula	C36 H32 Cl4 Mo2 O10
Calculated formula	C36 H32 Cl4 Mo2 O10
SMILES	[Mo]1234[Mo]([O]=C(O3)c3ccc(Cl)cc3)(OC(=[O]4)c3ccc(Cl)cc3)([O]=C(O1)c1ccc(Cl)cc1)OC(=[O]2)c1ccc(Cl)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	6.7473 ± 0.0001 Å
b	11.6194 ± 0.0002 Å
c	12.1291 ± 0.0003 Å
α	95.576 ± 0.001°
β	99.128 ± 0.001°
γ	100.377 ± 0.001°
Cell volume	915.74 ± 0.03 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	0.0367
Residual factor for significantly intense reflections	0.0274
Weighted residual factors for significantly intense reflections	0.0729
Weighted residual factors for all reflections included in the refinement	0.096
Goodness-of-fit parameter for all reflections included in the refinement	1.276
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
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.	1518978.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.	1518978.cif
134660	2015-04-03	cif/ Adding structures of 1518978 via cif-deposit CGI script.	1518978.cif