Crystallography Open Database

Information card for entry 1558680

Preview

Coordinates	1558680.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H28 O2 S
Calculated formula	C30 H28 O2 S
SMILES	S1(=O)(=O)c2cc(ccc2c2c1cc(cc2)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
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	15.642 ± 0.005 Å
b	17.335 ± 0.003 Å
c	18.046 ± 0.003 Å
α	90°
β	98.641 ± 0.005°
γ	90°
Cell volume	4837.7 ± 1.9 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	I 1 a 1
Hall space group symbol	I -2ya
Residual factor for all reflections	0.1178
Residual factor for significantly intense reflections	0.0883
Weighted residual factors for significantly intense reflections	0.1966
Weighted residual factors for all reflections included in the refinement	0.2131
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
273808 (current)	2022-03-18	cif/1: Fixing Z values and formulae	1558680.cif
254636	2020-07-29	cif/ Adding structures of 1558673, 1558674, 1558675, 1558676, 1558677, 1558678, 1558679, 1558680, 1558681, 1558682 via cif-deposit CGI script.	1558680.cif