Crystallography Open Database

Information card for entry 1558678

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Structure parameters

Formula	C15 H14
Calculated formula	C15 H14
SMILES	c12ccccc1c1ccccc1C2(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	21.5488 ± 0.0014 Å
b	21.5488 ± 0.0014 Å
c	9.6725 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	4491.4 ± 0.5 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	2
Space group number	88
Hermann-Mauguin space group symbol	I 41/a :2
Hall space group symbol	-I 4ad
Residual factor for all reflections	0.0671
Residual factor for significantly intense reflections	0.0478
Weighted residual factors for significantly intense reflections	0.118
Weighted residual factors for all reflections included in the refinement	0.1338
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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.	1558678.cif
254636	2020-07-29	cif/ Adding structures of 1558673, 1558674, 1558675, 1558676, 1558677, 1558678, 1558679, 1558680, 1558681, 1558682 via cif-deposit CGI script.	1558678.cif