Crystallography Open Database

Information card for entry 1544999

Preview

Coordinates	1544999.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H28 B F10 N3 O2
Calculated formula	C26 H28 B F10 N3 O2
SMILES	[B]1(ON(N=[O]1)C(CN1C(CCCC1(C)C)(C)C)C(C)C)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
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	11.4759 ± 0.0007 Å
b	11.5926 ± 0.0007 Å
c	20.7695 ± 0.0013 Å
α	90°
β	95.877 ± 0.002°
γ	90°
Cell volume	2748.6 ± 0.3 Å³
Cell temperature	105 ± 2 K
Ambient diffraction temperature	105 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1147
Residual factor for significantly intense reflections	0.0945
Weighted residual factors for significantly intense reflections	0.1765
Weighted residual factors for all reflections included in the refinement	0.1841
Goodness-of-fit parameter for all reflections included in the refinement	1.2
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.	1544999.cif