Crystallography Open Database

Information card for entry 7041186

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Structure parameters

Formula	C33 H30 B F10 P
Calculated formula	C33 H30 B F10 P
SMILES	[P+](CC[BH](c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)(C)(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
Title of publication	Indirect synthesis of a pair of formal methane activation products at a phosphane/borane frustrated Lewis pair.
Authors of publication	Frömel, Silke; Daniliuc, Constantin G.; Bannwarth, Christoph; Grimme, Stefan; Bussmann, Kathrin; Kehr, Gerald; Erker, Gerhard
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2016
Journal volume	45
Journal issue	48
Pages of publication	19230 - 19233
a	13.8025 ± 0.0002 Å
b	13.677 ± 0.0002 Å
c	16.4268 ± 0.0003 Å
α	90°
β	98.949 ± 0.001°
γ	90°
Cell volume	3063.25 ± 0.08 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	5
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	0.0768
Residual factor for significantly intense reflections	0.0586
Weighted residual factors for significantly intense reflections	0.1283
Weighted residual factors for all reflections included in the refinement	0.1414
Goodness-of-fit parameter for all reflections included in the refinement	1.095
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
301850 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/04/ Each referenced PubChem compound corresponds to the full crystal structure.	7041186.cif
190128	2017-01-09	cif/ Updating files of 7041185, 7041186, 7041187 Original log message: Adding full bibliography for 7041185--7041187.cif.	7041186.cif
188445	2016-11-15	cif/ Adding structures of 7041185, 7041186, 7041187 via cif-deposit CGI script.	7041186.cif