Crystallography Open Database

Information card for entry 4111005

Preview

Coordinates	4111005.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H36 B N2 P
Calculated formula	C25 H36 B N2 P
SMILES	[P]([BH3])(c1ccccc1)(c1ccccc1)C(=N\C1CCCCC1)/NC1CCCCC1
Title of publication	A Conformational Study of Phospha(III)- and Phospha(V)-guanidine Compounds
Authors of publication	Natalie E. Mansfield; Joanna Grundy; Martyn P. Coles; Anthony G. Avent; Peter B. Hitchcock
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	13879 - 13893
a	9.1464 ± 0.0004 Å
b	15.3363 ± 0.0004 Å
c	17.7735 ± 0.0007 Å
α	90°
β	104.714 ± 0.002°
γ	90°
Cell volume	2411.36 ± 0.16 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0679
Residual factor for significantly intense reflections	0.0452
Weighted residual factors for significantly intense reflections	0.0939
Weighted residual factors for all reflections included in the refinement	0.1043
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
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.	4111005.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111005.cif
60528	2012-06-15	cif/ Adding structures of 4111005 via cif-deposit CGI script.	4111005.cif