Crystallography Open Database

Information card for entry 4116163

Preview

Coordinates	4116163.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H67 B P5 Re
Calculated formula	C39 H67 B P5 Re
Title of publication	An Acidity Scale for Phosphorus-Containing Compounds Including Metal Hydrides and Dihydrogen Complexes in THF: Toward the Unification of Acidity Scales
Authors of publication	Kamaluddin Abdur-Rashid; Tina P. Fong; Bronwyn Greaves; Dmitry G. Gusev; Justin G. Hinman; Shaun E. Landau; Alan J. Lough; Robert H. Morris
Journal of publication	Journal of the American Chemical Society
Year of publication	2000
Journal volume	122
Pages of publication	9155 - 9171
a	26.6894 ± 0.0004 Å
b	16.0571 ± 0.0003 Å
c	9.9528 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	4265.32 ± 0.11 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 K
Number of distinct elements	5
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0423
Residual factor for significantly intense reflections	0.0316
Weighted residual factors for significantly intense reflections	0.081
Weighted residual factors for all reflections included in the refinement	0.0863
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
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.	4116163.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4116163.cif
70742	2013-01-04	cif/ Adding structures of 4116163 via cif-deposit CGI script.	4116163.cif