Crystallography Open Database

Information card for entry 4110999

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Structure parameters

Formula	C19 H37 N2 P
Calculated formula	C19 H37 N2 P
SMILES	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	9.9734 ± 0.0003 Å
b	24.3803 ± 0.0007 Å
c	16.6163 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	4040.33 ± 0.19 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0823
Residual factor for significantly intense reflections	0.0557
Weighted residual factors for significantly intense reflections	0.1356
Weighted residual factors for all reflections included in the refinement	0.1534
Goodness-of-fit parameter for all reflections included in the refinement	1.002
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4110999.cif
178880	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 4/11/09.	4110999.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110999.cif
60522	2012-06-15	cif/ Adding structures of 4110999 via cif-deposit CGI script.	4110999.cif