Crystallography Open Database

Information card for entry 4111003

Preview

Coordinates	4111003.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H37 N2 P Se
Calculated formula	C19 H37 N2 P Se
SMILES	[Se]=P(C1CCCCC1)(C1CCCCC1)C(=N\C(C)C)\NC(C)C
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	8.935 ± 0.0003 Å
b	10.0808 ± 0.0003 Å
c	12.5565 ± 0.0004 Å
α	77.397 ± 0.002°
β	78.02 ± 0.002°
γ	77.321 ± 0.002°
Cell volume	1061.57 ± 0.06 Å³
Cell temperature	173 ± 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	0.0357
Residual factor for significantly intense reflections	0.0291
Weighted residual factors for significantly intense reflections	0.0646
Weighted residual factors for all reflections included in the refinement	0.067
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.	4111003.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111003.cif
60526	2012-06-15	cif/ Adding structures of 4111003 via cif-deposit CGI script.	4111003.cif