Crystallography Open Database

Information card for entry 4111001

Preview

Coordinates	4111001.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[SePPh2C(NHC6H11)(NC6H11)]
Formula	C25 H33 N2 P Se
Calculated formula	C25 H33 N2 P Se
SMILES	[Se]=P(/C(=N\C1CCCCC1)NC1CCCCC1)(c1ccccc1)c1ccccc1
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	8.8687 ± 0.0001 Å
b	9.6892 ± 0.0001 Å
c	14.991 ± 0.0002 Å
α	82.172 ± 0.001°
β	82.934 ± 0.001°
γ	69.345 ± 0.001°
Cell volume	1190.24 ± 0.03 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0298
Residual factor for significantly intense reflections	0.0253
Weighted residual factors for significantly intense reflections	0.0564
Weighted residual factors for all reflections included in the refinement	0.0585
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
178881 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/10.	4111001.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111001.cif
60524	2012-06-15	cif/ Adding structures of 4111001 via cif-deposit CGI script.	4111001.cif