Crystallography Open Database

Information card for entry 7002650

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Structure parameters

Formula	C28 H31 B F N S
Calculated formula	C28 H31 B F N S
SMILES	s1c(c2[n+](cccc2)C)ccc1[B](F)(c1c(C)cc(C)cc1C)c1c(C)cc(C)cc1C
Title of publication	Colorimetric turn-on sensing of fluoride ions in H2O/CHCl3 mixtures by pyridinium boranes
Authors of publication	Wade, Casey R.; Gabbaï, François P.
Journal of publication	Dalton Transactions
Year of publication	2009
Journal issue	42
Pages of publication	9169
a	22.51 ± 0.03 Å
b	22.51 ± 0.03 Å
c	17.9 ± 0.03 Å
α	90°
β	90°
γ	90°
Cell volume	9070 ± 2 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	6
Space group number	88
Hermann-Mauguin space group symbol	I 41/a :2
Hall space group symbol	-I 4ad
Residual factor for all reflections	0.0839
Residual factor for significantly intense reflections	0.0515
Weighted residual factors for significantly intense reflections	0.1126
Weighted residual factors for all reflections included in the refinement	0.129
Goodness-of-fit parameter for all reflections included in the refinement	1
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
301846 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/00/ Each referenced PubChem compound corresponds to the full crystal structure.	7002650.cif
179730	2016-03-25	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/26.	7002650.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7002650.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7002650.cif
1143	2010-05-03	cif/7/ Adding CIFs from Dalton-Trans-2009/ deposition.	7002650.cif