Crystallography Open Database

Information card for entry 1513651

Preview

Coordinates	1513651.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H35 P
Calculated formula	C22 H35 P
SMILES	P1(CC=CC1)c1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C
Title of publication	The frustrated Lewis pair pathway to methylene phosphonium systems
Authors of publication	Hasegawa, Yasuharu; Kehr, Gerald; Ehrlich, Stephan; Grimme, Stefan; Daniliuc, Constantin G.; Erker, Gerhard
Journal of publication	Chemical Science
Year of publication	2014
Journal volume	5
Journal issue	2
Pages of publication	797
a	9.7184 ± 0.0001 Å
b	11.6807 ± 0.0002 Å
c	35.4816 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	4027.79 ± 0.1 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	3
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	0.037
Residual factor for significantly intense reflections	0.0356
Weighted residual factors for significantly intense reflections	0.0951
Weighted residual factors for all reflections included in the refinement	0.0964
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1513651.cif
105098	2014-03-11	cif/ Adding structures of 1513648, 1513649, 1513650, 1513651, 1513652, 1513653 via cif-deposit CGI script.	1513651.cif