Crystallography Open Database

Information card for entry 1558673

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Structure parameters

Formula	C25 H18
Calculated formula	C25 H18
SMILES	c1cccc(c1)c1cc2c(cc1)c1c(C2)cc(cc1)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	7.9704 ± 0.0015 Å
b	5.7466 ± 0.001 Å
c	36.314 ± 0.007 Å
α	90°
β	95.924 ± 0.004°
γ	90°
Cell volume	1654.4 ± 0.5 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	2
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	0.0636
Residual factor for significantly intense reflections	0.0524
Weighted residual factors for significantly intense reflections	0.1228
Weighted residual factors for all reflections included in the refinement	0.1309
Goodness-of-fit parameter for all reflections included in the refinement	1.065
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.	1558673.cif
254636	2020-07-29	cif/ Adding structures of 1558673, 1558674, 1558675, 1558676, 1558677, 1558678, 1558679, 1558680, 1558681, 1558682 via cif-deposit CGI script.	1558673.cif