Crystallography Open Database

Information card for entry 1558681

Preview

Coordinates	1558681.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H38
Calculated formula	C45 H38
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	19.5956 ± 0.0005 Å
b	22.8016 ± 0.0004 Å
c	16.5804 ± 0.0004 Å
α	90°
β	109.79 ± 0.003°
γ	90°
Cell volume	6970.8 ± 0.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	2
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.168
Residual factor for significantly intense reflections	0.0955
Weighted residual factors for significantly intense reflections	0.2331
Weighted residual factors for all reflections included in the refinement	0.2548
Goodness-of-fit parameter for all reflections included in the refinement	1.572
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
254636 (current)	2020-07-29	cif/ Adding structures of 1558673, 1558674, 1558675, 1558676, 1558677, 1558678, 1558679, 1558680, 1558681, 1558682 via cif-deposit CGI script.	1558681.cif