Crystallography Open Database

Information card for entry 1558914

Preview

Coordinates	1558914.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H12 Br4 O3
Calculated formula	C28 H12 Br4 O3
Title of publication	Charge transfer excitons in a donor‒acceptor amphidynamic crystal: the role of dipole orientational order
Authors of publication	Macdonald, Joshua W. R.; Piana, Giacomo; Comin, Massimiliano; von Hauff, Elizabeth; Kociok-Köhn, Gabriele; Bowen, Chris; Lagoudakis, Pavlos; D'Avino, Gabriele; Da Como, Enrico
Journal of publication	Materials Horizons
Year of publication	2020
Journal volume	7
Journal issue	11
Pages of publication	2951 - 2958
a	9.9529 ± 0.0005 Å
b	10.0251 ± 0.0004 Å
c	12.5133 ± 0.0006 Å
α	85.623 ± 0.004°
β	73.77 ± 0.004°
γ	68.865 ± 0.004°
Cell volume	1117.75 ± 0.1 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 0.1 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	0.0427
Residual factor for significantly intense reflections	0.0411
Weighted residual factors for significantly intense reflections	0.1081
Weighted residual factors for all reflections included in the refinement	0.1104
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
258997 (current)	2020-11-06	cif/ Updating files of 1558913, 1558914 Original log message: Adding full bibliography for 1558913--1558914.cif.	1558914.cif
255655	2020-08-26	cif/ Adding structures of 1558913, 1558914 via cif-deposit CGI script.	1558914.cif