Crystallography Open Database

Information card for entry 1545000

Preview

Coordinates	1545000.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H30 B F10 N
Calculated formula	C32 H30 B F10 N
SMILES	[NH+]1(CC(C)[B](C#Cc2ccccc2)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)C(CCCC1(C)C)(C)C
Title of publication	CO/CO and NO/NO Coupling at a Hidden Frustrated Lewis Pair Template
Authors of publication	Erker, Gerhard; Wang, Tongdao; Wang, Long; Daniliuc, Constantin Gabriel; Samigullin, Kamil; Wagner, Matthias; Kehr, Gerald
Journal of publication	Chem. Sci.
Year of publication	2017
a	10.9697 ± 0.0002 Å
b	11.2538 ± 0.0002 Å
c	13.9662 ± 0.0004 Å
α	93.564 ± 0.001°
β	101.334 ± 0.001°
γ	106.008 ± 0.001°
Cell volume	1612.53 ± 0.06 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0871
Residual factor for significantly intense reflections	0.0639
Weighted residual factors for significantly intense reflections	0.139
Weighted residual factors for all reflections included in the refinement	0.1502
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
189869 (current)	2017-01-05	cif/ Adding structures of 1544993, 1544994, 1544995, 1544996, 1544997, 1544998, 1544999, 1545000 via cif-deposit CGI script.	1545000.cif