Crystallography Open Database

Information card for entry 7129027

Preview

Coordinates	7129027.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	boron trichloride dimethyl sulfide
Formula	C2 H6 B I3 S
Calculated formula	C2 H6 B I3 S
SMILES	I[B](I)(I)[S](C)C
Title of publication	Access to adducts of parent iminoborane isomers, HBNH and NBH<sub>2</sub>, using frustrated Lewis pair chelation.
Authors of publication	Frenette, Brandon L.; Omaña, Alvaro A; Ferguson, Michael J.; Zhou, Yuqiao; Rivard, Eric
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2021
Journal volume	57
Journal issue	83
Pages of publication	10895 - 10898
a	7.0765 ± 0.0004 Å
b	7.2293 ± 0.0003 Å
c	18.9898 ± 0.0009 Å
α	90°
β	92.749 ± 0.002°
γ	90°
Cell volume	970.36 ± 0.08 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
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	0.0305
Residual factor for significantly intense reflections	0.0297
Weighted residual factors for significantly intense reflections	0.078
Weighted residual factors for all reflections included in the refinement	0.0787
Goodness-of-fit parameter for all reflections included in the refinement	1.053
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
270353 (current)	2021-11-06	cif/ Updating files of 7129027, 7129028, 7129029, 7129030, 7129031, 7129032, 7129033, 7129034, 7129035 Original log message: Adding full bibliography for 7129027--7129035.cif.	7129027.cif
269346	2021-09-29	cif/ Adding structures of 7129027, 7129028, 7129029, 7129030, 7129031, 7129032, 7129033, 7129034, 7129035 via cif-deposit CGI script.	7129027.cif