Crystallography Open Database

Information card for entry 7157961

Preview

Coordinates	7157961.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H21 N O2 S
Calculated formula	C26 H21 N O2 S
SMILES	S1(=O)(=NC(c2ccc(OC)cc2)c2ccccc2)c2ccccc2c2c1cccc2
Title of publication	5-(Diarylimino)- and 5-(sulfoximido)dibenzothiophenium triflates: syntheses and applications as electrophilic aminating reagents.
Authors of publication	Li, Zhen; Vijaykumar, Gonela; Li, Xiangdong; Golz, Christopher; Alcarazo, Manuel
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	13
Pages of publication	2941 - 2948
a	12.89 ± 0.003 Å
b	17.696 ± 0.004 Å
c	9.0179 ± 0.0016 Å
α	90°
β	99.136 ± 0.006°
γ	90°
Cell volume	2030.9 ± 0.8 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0676
Residual factor for significantly intense reflections	0.0517
Weighted residual factors for significantly intense reflections	0.1213
Weighted residual factors for all reflections included in the refinement	0.1291
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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
264946 (current)	2021-05-05	cif/ Updating files of 7157951, 7157952, 7157953, 7157954, 7157955, 7157956, 7157957, 7157958, 7157959, 7157960, 7157961, 7157962, 7157963, 7157964, 7157965, 7157966, 7157967, 7157968 Original log message: Adding full bibliography for 7157951--7157968.cif.	7157961.cif
263076	2021-03-17	cif/ Adding structures of 7157951, 7157952, 7157953, 7157954, 7157955, 7157956, 7157957, 7157958, 7157959, 7157960, 7157961, 7157962, 7157963, 7157964, 7157965, 7157966, 7157967, 7157968 via cif-deposit CGI script.	7157961.cif