Crystallography Open Database

Information card for entry 7113385

Preview

Coordinates	7113385.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	Self-organisation in P-substituted guanidines leading to solution-state isomerisation.
Authors of publication	Grundy, Joanna; Coles, Martyn P.; Avent, Anthony G.; Hitchcock, Peter B.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2004
Journal issue	21
Pages of publication	2410 - 2411
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
180247 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/33.	7113385.cif
114614	2014-05-28	cif/ Adding structures of 7113384, 7113385 via cif-deposit CGI script.	7113385.cif