Crystallography Open Database

Information card for entry 1518797

Preview

Coordinates	1518797.cif

Structure parameters

Common name	MO2(DAniF)3(OCH2CH3(HOCH2CH3)
Formula	C49 H56 Mo2 N6 O8
Calculated formula	C49 H56 Mo2 N6 O8
SMILES	[Mo]123([Mo]([OH]CC)(N(C=[N]1c1ccc(OC)cc1)c1ccc(OC)cc1)(N(C=[N]2c1ccc(OC)cc1)c1ccc(OC)cc1)N(C=[N]3c1ccc(OC)cc1)c1ccc(OC)cc1)[OH]CC
Title of publication	Dimolybdenum dimers spaced by phenylene groups: The experimental models for study of electronic coupling
Authors of publication	Hao Leia; Xuan Xiaob; Miao Menga; Tao Chenga; Yao Shua; Ying Ning Tana; Chun Y. Liua
Journal of publication	Inorganica Chimica Acta
Year of publication	2015
Journal volume	424
Pages of publication	63 - 74
a	15.1128 ± 0.0008 Å
b	17.4546 ± 0.0009 Å
c	18.3611 ± 0.0009 Å
α	90°
β	92.131 ± 0.001°
γ	90°
Cell volume	4840.1 ± 0.4 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	5
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	0.0493
Residual factor for significantly intense reflections	0.033
Weighted residual factors for significantly intense reflections	0.0763
Weighted residual factors for all reflections included in the refinement	0.086
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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.	1518797.cif
133655	2015-03-08	cif/ Adding structures of 1518797 via cif-deposit CGI script.	1518797.cif