Crystallography Open Database

Information card for entry 7126450

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Structure parameters

Formula	C23 H16 B F10 N S
Calculated formula	C23 H16 B F10 N S
SMILES	S1C=[N](C23CC4CC(C2)CC(C3)C4)[B]1(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
Title of publication	B(C<sub>6</sub>F<sub>5</sub>)<sub>3</sub>- and HB(C<sub>6</sub>F<sub>5</sub>)<sub>2</sub>-mediated transformations of isothiocyanates.
Authors of publication	Fischer, Malte; Schmidtmann, Marc
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	46
Pages of publication	6205 - 6208
a	10.5637 ± 0.0003 Å
b	7.3903 ± 0.0002 Å
c	13.8954 ± 0.0004 Å
α	90°
β	98.8924 ± 0.0011°
γ	90°
Cell volume	1071.76 ± 0.05 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0399
Residual factor for significantly intense reflections	0.0375
Weighted residual factors for significantly intense reflections	0.0983
Weighted residual factors for all reflections included in the refinement	0.1
Goodness-of-fit parameter for all reflections included in the refinement	1.091
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
301860 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure.	7126450.cif
253791	2020-07-06	cif/ Updating files of 7126450 Original log message: Adding full bibliography for 7126450.cif.	7126450.cif
251194	2020-04-28	cif/ Adding structures of 7126450 via cif-deposit CGI script.	7126450.cif