Crystallography Open Database

Information card for entry 1549276

Preview

Coordinates	1549276.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H33 B F15 O2 P S
Calculated formula	C36 H33 B F15 O2 P S
SMILES	S(=O)([P+](C1CCCCC1)(C1CCCCC1)C1CCCCC1)O[B](c1c(F)c(F)c(F)c(F)c1F)(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	10.9369 ± 0.0002 Å
b	12.602 ± 0.0002 Å
c	15.7611 ± 0.0004 Å
α	90.384 ± 0.001°
β	97.992 ± 0.001°
γ	111.759 ± 0.002°
Cell volume	1993.92 ± 0.08 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0598
Residual factor for significantly intense reflections	0.0496
Weighted residual factors for significantly intense reflections	0.1112
Weighted residual factors for all reflections included in the refinement	0.1175
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
228833 (current)	2019-11-17	cif/ Updating files of 1549275, 1549276, 1549277 Original log message: Adding full bibliography for 1549275--1549277.cif.	1549276.cif
207435	2018-04-23	cif/ Adding structures of 1549275, 1549276, 1549277 via cif-deposit CGI script.	1549276.cif