Crystallography Open Database

Information card for entry 1556886

Preview

Coordinates	1556886.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C95 H78 Cl6 F12 N6 O2 P2
Calculated formula	C95 H78 Cl6 F12 N6 O2 P2
Title of publication	Merging polyacenes and cationic helicenes: from weak to intense chiroptical properties in the far red region
Authors of publication	Duwald, Romain; Bosson, Johann; Pascal, Simon; Grass, Stéphane; Zinna, Francesco; Besnard, Céline; Di Bari, Lorenzo; Jacquemin, Denis; Lacour, Jérôme
Journal of publication	Chemical Science
Year of publication	2020
Journal volume	11
Journal issue	4
Pages of publication	1165 - 1169
a	11.678 ± 0.0004 Å
b	12.9347 ± 0.0005 Å
c	27.785 ± 0.009 Å
α	90°
β	90.912 ± 0.008°
γ	90°
Cell volume	4196.4 ± 1.4 Å³
Cell temperature	180.01 ± 0.1 K
Ambient diffraction temperature	180.01 ± 0.1 K
Number of distinct elements	7
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	0.0822
Residual factor for significantly intense reflections	0.067
Weighted residual factors for significantly intense reflections	0.1913
Weighted residual factors for all reflections included in the refinement	0.2057
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
257315 (current)	2020-10-06	cif/ Updating files of 1556884, 1556885, 1556886 Original log message: Adding full bibliography for 1556884--1556886.cif.	1556886.cif
247637	2020-02-04	cif/ Updating files of 1556884, 1556885, 1556886 Original log message: Adding full bibliography for 1556884--1556886.cif.	1556886.cif
246361	2020-01-01	cif/ Adding structures of 1556884, 1556885, 1556886 via cif-deposit CGI script.	1556886.cif