Crystallography Open Database

Information card for entry 1567487

Preview

Coordinates	1567487.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H17 N O2 S2
Calculated formula	C16 H17 N O2 S2
Title of publication	Interrogating the thionium hydrogen bond as a noncovalent stereocontrolling interaction in chiral phosphate catalysis
Authors of publication	Lai, Junshan; Reid, Jolene P.
Journal of publication	Chemical Science
Year of publication	2022
Journal volume	13
Journal issue	37
Pages of publication	11065 - 11073
a	6.2635 ± 0.0005 Å
b	11.4411 ± 0.001 Å
c	20.8675 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	1495.4 ± 0.2 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0294
Residual factor for significantly intense reflections	0.0262
Weighted residual factors for significantly intense reflections	0.0591
Weighted residual factors for all reflections included in the refinement	0.062
Goodness-of-fit parameter for all reflections included in the refinement	1.057
Diffraction radiation probe	x-ray
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
278410 (current)	2022-10-07	cif/ Updating files of 1567487 Original log message: Adding full bibliography for 1567487.cif.	1567487.cif
277261	2022-08-17	cif/ Adding structures of 1567487 via cif-deposit CGI script.	1567487.cif