Crystallography Open Database

Information card for entry 1549277

Preview

Coordinates	1549277.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H37 B Cl4 F15 P
Calculated formula	C38 H37 B Cl4 F15 P
SMILES	ClCCl.ClCCl.[P+](C1CCCCC1)(C1CCCCC1)(C1CCCCC1)c1c(F)c(F)c(c(F)c1F)[B](F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
Title of publication	Solid state frustrated Lewis pair chemistry.
Authors of publication	Wang, Long; Kehr, Gerald; Daniliuc, Constantin G.; Brinkkötter, Melanie; Wiegand, Thomas; Wübker, Anna-Lena; Eckert, Hellmut; Liu, Lei; Brandenburg, Jan Gerit; Grimme, Stefan; Erker, Gerhard
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	21
Pages of publication	4859 - 4865
a	20.8497 ± 0.0008 Å
b	16.0333 ± 0.0006 Å
c	23.8954 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	7988 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0499
Residual factor for significantly intense reflections	0.0405
Weighted residual factors for significantly intense reflections	0.0993
Weighted residual factors for all reflections included in the refinement	0.1073
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
228833 (current)	2019-11-17	cif/ Updating files of 1549275, 1549276, 1549277 Original log message: Adding full bibliography for 1549275--1549277.cif.	1549277.cif
207435	2018-04-23	cif/ Adding structures of 1549275, 1549276, 1549277 via cif-deposit CGI script.	1549277.cif