Crystallography Open Database

Information card for entry 4081863

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Structure parameters

Formula	C14 H21 B F3 N O5 S
Calculated formula	C14 H21 B F3 N O5 S
SMILES	S(=O)(=O)([O-])C(F)(F)F.O1B(OCC1)CCCC[NH2+]Cc1ccccc1
Title of publication	Thermodynamically Controlled, Dynamic Binding of Diols to a 1,2-BN Cyclohexane Derivative
Authors of publication	Harlow, Gregory P.; Zakharov, Lev N.; Wu, Gang; Liu, Shih-Yuan
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	22
Pages of publication	6650
a	5.4754 ± 0.0006 Å
b	11.9363 ± 0.0013 Å
c	27.308 ± 0.003 Å
α	90°
β	94.034 ± 0.002°
γ	90°
Cell volume	1780.3 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
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	0.071
Residual factor for significantly intense reflections	0.0423
Weighted residual factors for significantly intense reflections	0.0969
Weighted residual factors for all reflections included in the refinement	0.1101
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
301831 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/08/ Each referenced PubChem compound corresponds to the full crystal structure.	4081863.cif
178707	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/18.	4081863.cif
91785	2013-12-13	cif/ Adding structures of 4081860, 4081861, 4081862, 4081863, 4081864 via cif-deposit CGI script.	4081863.cif