Crystallography Open Database

Information card for entry 7118443

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Structure parameters

Formula	C42 H19 B2 F20 O P
Calculated formula	C42 H19 B2 F20 O P
SMILES	[P+]1([C@H]2[B@@]3([O]([B]([C@@H]2[C@H](C1)C)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)[C@H]3c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)(c1ccccc1)c1ccccc1.[P+]1([C@@H]2[B@]3([O]([B]([C@H]2[C@@H](C1)C)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)[C@@H]3c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)(c1ccccc1)c1ccccc1
Title of publication	Cooperative reaction chemistry derived from a borata-diene framework.
Authors of publication	Yu, Jiangang; Kehr, Gerald; Daniliuc, Constantin G.; Erker, Gerhard
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2016
Journal volume	52
Journal issue	7
Pages of publication	1393 - 1396
a	11.3678 ± 0.0004 Å
b	11.6324 ± 0.0004 Å
c	16.8035 ± 0.0007 Å
α	70.245 ± 0.002°
β	82.445 ± 0.002°
γ	79.967 ± 0.003°
Cell volume	2052.93 ± 0.14 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0482
Residual factor for significantly intense reflections	0.0465
Weighted residual factors for significantly intense reflections	0.1359
Weighted residual factors for all reflections included in the refinement	0.1379
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7118443.cif
174466	2016-01-15	cif/ Adding structures of 7118438, 7118439, 7118440, 7118441, 7118442, 7118443 via cif-deposit CGI script.	7118443.cif