Crystallography Open Database

Information card for entry 4109384

Preview

Coordinates	4109384.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36.5 H79 Mo6 N3 O18
Calculated formula	C36.5 H79 Mo6 N3 O18
Title of publication	Unexpected CC Bond Formation via Doubly Dehydrogenative Coupling of Two Saturated sp3 C-H Bonds Activated with a Polymolybdate
Authors of publication	Qiang Li; Yongge Wei; Jian Hao; Yulin Zhu; Longsheng Wang
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	5810 - 5811
a	11.875 ± 0.002 Å
b	12.894 ± 0.003 Å
c	18.939 ± 0.004 Å
α	76.39 ± 0.03°
β	89.96 ± 0.03°
γ	80.54 ± 0.03°
Cell volume	2777.9 ± 1.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1313
Residual factor for significantly intense reflections	0.0611
Weighted residual factors for significantly intense reflections	0.1564
Weighted residual factors for all reflections included in the refinement	0.1871
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4109384.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109384.cif
58150	2012-05-25	cif/ Adding structures of 4109384 via cif-deposit CGI script.	4109384.cif