Crystallography Open Database

Information card for entry 1544996

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Structure parameters

Formula	C38 H25 B2 F20 N O2
Calculated formula	C38 H25 B2 F20 N O2
SMILES	[B]1([O]=C(O[C@H]1[C@H](C=[N+]1C(CCCC1(C)C)(C)C)C)[BH](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)c1c(F)c(F)c(F)c(F)c1F.[B]1([O]=C(O[C@@H]1[C@@H](C=[N+]1C(CCCC1(C)C)(C)C)C)[BH](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)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	14.4987 ± 0.0007 Å
b	11.0883 ± 0.0004 Å
c	23.6041 ± 0.001 Å
α	90°
β	106.503 ± 0.001°
γ	90°
Cell volume	3638.4 ± 0.3 Å³
Cell temperature	102 ± 2 K
Ambient diffraction temperature	102 ± 2 K
Number of distinct elements	6
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	0.0713
Residual factor for significantly intense reflections	0.0405
Weighted residual factors for significantly intense reflections	0.0766
Weighted residual factors for all reflections included in the refinement	0.0867
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
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.	1544996.cif
189869	2017-01-05	cif/ Adding structures of 1544993, 1544994, 1544995, 1544996, 1544997, 1544998, 1544999, 1545000 via cif-deposit CGI script.	1544996.cif