Crystallography Open Database

Information card for entry 1558674

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Structure parameters

Formula	C24 H16 O2 S
Calculated formula	C24 H16 O2 S
SMILES	S1(=O)(=O)c2cc(c3ccccc3)ccc2c2c1cc(cc2)c1ccccc1
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	9.362 ± 0.003 Å
b	9.511 ± 0.002 Å
c	20.202 ± 0.005 Å
α	90°
β	99.403 ± 0.011°
γ	90°
Cell volume	1774.7 ± 0.8 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.124
Residual factor for significantly intense reflections	0.0814
Weighted residual factors for significantly intense reflections	0.142
Weighted residual factors for all reflections included in the refinement	0.1573
Goodness-of-fit parameter for all reflections included in the refinement	1.208
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1558674.cif
254636	2020-07-29	cif/ Adding structures of 1558673, 1558674, 1558675, 1558676, 1558677, 1558678, 1558679, 1558680, 1558681, 1558682 via cif-deposit CGI script.	1558674.cif