Crystallography Open Database

Information card for entry 4109102

Preview

Coordinates	4109102.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H29 B F15 P
Calculated formula	C30 H29 B F15 P
SMILES	[PH+](C(C)(C)C)(C(C)(C)C)C(C)(C)C.[BH](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
Title of publication	Facile Heterolytic Cleavage of Dihydrogen by Phosphines and Boranes
Authors of publication	Gregory C. Welch; Douglas W. Stephan
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	1880 - 1881
a	12.1252 ± 0.0018 Å
b	18.51 ± 0.003 Å
c	14.973 ± 0.002 Å
α	90°
β	107.956 ± 0.003°
γ	90°
Cell volume	3196.8 ± 0.8 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.2408
Residual factor for significantly intense reflections	0.1254
Weighted residual factors for significantly intense reflections	0.3352
Weighted residual factors for all reflections included in the refinement	0.4022
Goodness-of-fit parameter for all reflections included in the refinement	1.069
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
178837 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/91.	4109102.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109102.cif
57854	2012-05-22	cif/ Adding structures of 4109102 via cif-deposit CGI script.	4109102.cif