Crystallography Open Database

Information card for entry 4349352

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Structure parameters

Formula	C12 B F27 O3
Calculated formula	C12 B F27 O3
SMILES	B(OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)(OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
Title of publication	Synthesis, Characterization, and Properties of Weakly Coordinating Anions Based on tris-Perfluoro-tert-Butoxyborane.
Authors of publication	LeBlanc, Francis A.; Decken, Andreas; Cameron, T. Stanley; Passmore, Jack; Rautiainen, J. Mikko; Whidden, Thomas K.
Journal of publication	Inorganic chemistry
Year of publication	2017
Journal volume	56
Journal issue	2
Pages of publication	974 - 983
a	16.712 ± 0.002 Å
b	6.8568 ± 0.0009 Å
c	18.657 ± 0.002 Å
α	90°
β	91.358 ± 0.002°
γ	90°
Cell volume	2137.3 ± 0.4 Å³
Cell temperature	173 ± 1 K
Ambient diffraction temperature	173 ± 1 K
Number of distinct elements	4
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	0.0795
Residual factor for significantly intense reflections	0.0612
Weighted residual factors for significantly intense reflections	0.1741
Weighted residual factors for all reflections included in the refinement	0.1996
Goodness-of-fit parameter for all reflections included in the refinement	1.022
Diffraction radiation probe	x-ray
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
301840 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/34/ Each referenced PubChem compound corresponds to the full crystal structure.	4349352.cif
233890	2019-11-23	cif/ Adding structures of 4349352 via cif-deposit CGI script.	4349352.cif