Crystallography Open Database

Information card for entry 7131665

Preview

Coordinates	7131665.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2-(5,5-dimethyl-4,5-dihydrothiophen-3-yl)-1-methyl-1H-benzo[d]imidazole
Formula	C14 N2 S
Calculated formula	C14 N2 S
SMILES	S1C(CC(c2n(c3c(n2)cccc3)C)=C1)(C)C
Title of publication	Polysulfide synthesis <i>via</i> visible-light-induced heteroarene-migratory dithiosulfonylation reaction.
Authors of publication	Wang, Baoxu; Hu, Zijing; Huang, Lu; Ren, Xiaorui; Gao, Qianwen; Wang, Xi
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2023
Journal volume	59
Journal issue	47
Pages of publication	7247 - 7250
a	11.807 ± 0.004 Å
b	10.063 ± 0.003 Å
c	21.134 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	2511 ± 1.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	150 K
Number of distinct elements	3
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0706
Residual factor for significantly intense reflections	0.0662
Weighted residual factors for significantly intense reflections	0.2314
Weighted residual factors for all reflections included in the refinement	0.2379
Goodness-of-fit parameter for all reflections included in the refinement	1.083
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
284861 (current)	2023-07-05	cif/ Updating files of 7131664, 7131665 Original log message: Adding full bibliography for 7131664--7131665.cif.	7131665.cif
283873	2023-05-19	cif/ Adding structures of 7131664, 7131665 via cif-deposit CGI script.	7131665.cif