Crystallography Open Database

Information card for entry 7025473

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Structure parameters

Formula	C21 H9 B F15 O3 P
Calculated formula	C21 H9 B F15 O3 P
SMILES	[P]([B](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)(OC)(OC)OC
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	10.1164 ± 0.0004 Å
b	10.9283 ± 0.0004 Å
c	10.9799 ± 0.0004 Å
α	70.753 ± 0.002°
β	87.539 ± 0.002°
γ	81.346 ± 0.002°
Cell volume	1132.96 ± 0.08 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0467
Residual factor for significantly intense reflections	0.0362
Weighted residual factors for significantly intense reflections	0.1051
Weighted residual factors for all reflections included in the refinement	0.112
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
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.	7025473.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.	7025473.cif
93067	2014-01-12	cif/ Adding structures of 7025469, 7025470, 7025471, 7025472, 7025473, 7025474, 7025475, 7025476 via cif-deposit CGI script.	7025473.cif