Crystallography Open Database

Information card for entry 7129769

Preview

Coordinates	7129769.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H41 B F6 N2 O6 S2
Calculated formula	C30 H41 B F6 N2 O6 S2
SMILES	S(=O)(=O)(O[BH](OS(=O)(=O)C(F)(F)F)=C1N(c2c(C(C)C)cccc2C(C)C)CCCN1c1c(cccc1C(C)C)C(C)C)C(F)(F)F
Title of publication	Substitution at sp3 boron of a six-membered NHC·BH3: convenient access to a dihydroxyborenium cation
Authors of publication	Kundu, Gargi; Ajithkumar, V. S.; Raj, K. Vipin; Vanka, Kumar; Tothadi, Srinu; Sen, Sakya S.
Journal of publication	Chemical Communications
Year of publication	2022
a	17.311 ± 0.003 Å
b	11.1748 ± 0.0015 Å
c	17.49 ± 0.003 Å
α	90°
β	96.691 ± 0.007°
γ	90°
Cell volume	3360.3 ± 0.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 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	0.0537
Residual factor for significantly intense reflections	0.0361
Weighted residual factors for significantly intense reflections	0.1029
Weighted residual factors for all reflections included in the refinement	0.1211
Goodness-of-fit parameter for all reflections included in the refinement	1.129
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
273192 (current)	2022-03-02	cif/ Adding structures of 7129763, 7129764, 7129765, 7129766, 7129767, 7129768, 7129769, 7129770 via cif-deposit CGI script.	7129769.cif