Crystallography Open Database

Information card for entry 7025472

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Structure parameters

Formula	C12 H4 B F5 O2
Calculated formula	C12 H4 B F5 O2
SMILES	Fc1c(c(F)c(F)c(F)c1F)B1Oc2c(O1)cccc2
Title of publication	Probing substituent effects on the activation of H(2) by phosphorus and boron frustrated Lewis pairs.
Authors of publication	Neu, Rebecca C.; Ouyang, Eva Y.; Geier, Stephen J.; Zhao, Xiaoxi; Ramos, Alberto; Stephan, Douglas W.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2010
Journal volume	39
Journal issue	18
Pages of publication	4285 - 4294
a	7.4706 ± 0.0008 Å
b	6.0946 ± 0.0006 Å
c	23.464 ± 0.003 Å
α	90°
β	92.603 ± 0.006°
γ	90°
Cell volume	1067.2 ± 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0717
Residual factor for significantly intense reflections	0.0402
Weighted residual factors for significantly intense reflections	0.0962
Weighted residual factors for all reflections included in the refinement	0.1041
Goodness-of-fit parameter for all reflections included in the refinement	0.953
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
301848 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/02/ Each referenced PubChem compound corresponds to the full crystal structure.	7025472.cif
179960	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/54.	7025472.cif
93067	2014-01-12	cif/ Adding structures of 7025469, 7025470, 7025471, 7025472, 7025473, 7025474, 7025475, 7025476 via cif-deposit CGI script.	7025472.cif