Crystallography Open Database

Information card for entry 1513650

Preview

Structure parameters

Formula	C39 H41 B F10 N P
Calculated formula	C39 H41 B F10 N P
SMILES	P1(CC1CC[B](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)[n]1ccccc1)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	10.8542 ± 0.0005 Å
b	13.8552 ± 0.0005 Å
c	14.0717 ± 0.001 Å
α	102.35 ± 0.002°
β	96.684 ± 0.006°
γ	111.631 ± 0.003°
Cell volume	1876.71 ± 0.19 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0554
Residual factor for significantly intense reflections	0.045
Weighted residual factors for significantly intense reflections	0.1093
Weighted residual factors for all reflections included in the refinement	0.1172
Goodness-of-fit parameter for all reflections included in the refinement	1.017
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1513650.cif
176729	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.	1513650.cif
105098	2014-03-11	cif/ Adding structures of 1513648, 1513649, 1513650, 1513651, 1513652, 1513653 via cif-deposit CGI script.	1513650.cif