Crystallography Open Database

Information card for entry 1513652

Preview

Coordinates	1513652.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H41 B F10 N P
Calculated formula	C39 H41 B F10 N P
SMILES	C=CP(c1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C)CC[B](c1c(F)c(F)c(c(c1F)F)F)(c1c(F)c(F)c(c(c1F)F)F)[n]1ccccc1
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	38.3733 ± 0.0007 Å
b	9.777 ± 0.0002 Å
c	22.7086 ± 0.0006 Å
α	90°
β	117.195 ± 0.001°
γ	90°
Cell volume	7577.9 ± 0.3 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0795
Residual factor for significantly intense reflections	0.051
Weighted residual factors for significantly intense reflections	0.1232
Weighted residual factors for all reflections included in the refinement	0.1419
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
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.	1513652.cif
105098	2014-03-11	cif/ Adding structures of 1513648, 1513649, 1513650, 1513651, 1513652, 1513653 via cif-deposit CGI script.	1513652.cif