Crystallography Open Database

Information card for entry 1558675

Preview

Coordinates	1558675.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H8 O2 S
Calculated formula	C12 H8 O2 S
SMILES	c12ccccc1c1c(S2(=O)=O)cccc1
Title of publication	Structure-activity relationships in well-defined conjugated oligomer photocatalysts for hydrogen production from water
Authors of publication	Aitchison, Catherine M.; Sachs, Michael; Little, Marc; Wilbraham, Liam; Brownbill, Nick J.; Kane, Chris; Blanc, Frédéric; Zwijnenburg, Martijn; Durrant, James; Sprick, Reiner Sebastian; Cooper, Andrew
Journal of publication	Chemical Science
Year of publication	2020
a	10.1221 ± 0.0008 Å
b	13.8377 ± 0.0011 Å
c	7.1345 ± 0.0005 Å
α	90°
β	91.65 ± 0.002°
γ	90°
Cell volume	998.89 ± 0.13 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0518
Residual factor for significantly intense reflections	0.0454
Weighted residual factors for significantly intense reflections	0.1333
Weighted residual factors for all reflections included in the refinement	0.1401
Goodness-of-fit parameter for all reflections included in the refinement	1.088
Diffraction radiation probe	x-ray
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
254636 (current)	2020-07-29	cif/ Adding structures of 1558673, 1558674, 1558675, 1558676, 1558677, 1558678, 1558679, 1558680, 1558681, 1558682 via cif-deposit CGI script.	1558675.cif