Crystallography Open Database

Information card for entry 1544993

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Structure parameters

Formula	C49 H32 B2 F22 N O2 P
Calculated formula	C49 H32 B2 F22 N O2 P
SMILES	[P+]1(CC[B]([N]2O[B](OC1=2)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1c(cc(cc1C)C)C)c1c(cc(cc1C)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	12.2342 ± 0.0014 Å
b	24.232 ± 0.003 Å
c	18.5607 ± 0.0019 Å
α	90°
β	100.311 ± 0.007°
γ	90°
Cell volume	5413.6 ± 1.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1153
Residual factor for significantly intense reflections	0.0684
Weighted residual factors for significantly intense reflections	0.1625
Weighted residual factors for all reflections included in the refinement	0.1873
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1544993.cif
189869	2017-01-05	cif/ Adding structures of 1544993, 1544994, 1544995, 1544996, 1544997, 1544998, 1544999, 1545000 via cif-deposit CGI script.	1544993.cif