Crystallography Open Database

Information card for entry 4324460

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Structure parameters

Formula	C22 H14 B F10 N
Calculated formula	C22 H14 B F10 N
SMILES	Fc1c(c(F)c(F)c(F)c1F)[B]1([N](C(c2c1cccc2)C)(C)C)c1c(F)c(F)c(F)c(F)c1F
Title of publication	Synthesis and Reactivity of o-Benzylphosphino- and o-α-Methylbenzyl(N,N-dimethyl)amine-Boranes
Authors of publication	Zachariah M. Heiden; Michael Schedler; Douglas W. Stephan
Journal of publication	Inorganic Chemistry
Year of publication	2011
Journal volume	50
Pages of publication	1470 - 1479
a	12.6394 ± 0.0004 Å
b	19.7683 ± 0.0007 Å
c	15.9329 ± 0.0005 Å
α	90°
β	91.982 ± 0.002°
γ	90°
Cell volume	3978.6 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
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	0.046
Residual factor for significantly intense reflections	0.0285
Weighted residual factors for significantly intense reflections	0.0473
Weighted residual factors for all reflections included in the refinement	0.0508
Goodness-of-fit parameter for all reflections included in the refinement	0.89
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
301838 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/32/ Each referenced PubChem compound corresponds to the full crystal structure.	4324460.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4324460.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4324460.cif
41168	2012-03-12	../uploads/cif-deposit/cod/cif Adding structures of 4324460 via cif-deposit CGI script.	4324460.cif