Crystallography Open Database

Information card for entry 1558682

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Structure parameters

Formula	C36 H20 O6 S3
Calculated formula	C36 H20 O6 S3
SMILES	S1(=O)(=O)c2ccccc2c2c1cc(cc2)c1ccc2c(S(=O)(=O)c3c2ccc(c3)c2cc3S(=O)(=O)c4c(c3cc2)cccc4)c1
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	7.6704 ± 0.0019 Å
b	16.878 ± 0.003 Å
c	23.693 ± 0.005 Å
α	71.258 ± 0.016°
β	84.16 ± 0.02°
γ	78.786 ± 0.018°
Cell volume	2846.7 ± 1.1 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1546
Residual factor for significantly intense reflections	0.0854
Weighted residual factors for significantly intense reflections	0.2218
Weighted residual factors for all reflections included in the refinement	0.2427
Goodness-of-fit parameter for all reflections included in the refinement	0.945
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.6889 Å
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.	1558682.cif
273808	2022-03-18	cif/1: Fixing Z values and formulae	1558682.cif
254636	2020-07-29	cif/ Adding structures of 1558673, 1558674, 1558675, 1558676, 1558677, 1558678, 1558679, 1558680, 1558681, 1558682 via cif-deposit CGI script.	1558682.cif