Crystallography Open Database

Information card for entry 7059183

Preview

Coordinates	7059183.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H28 N2 O2 S
Calculated formula	C35 H28 N2 O2 S
Title of publication	Nitration of benzothioxanthene: towards a new class of dyes with versatile photophysical properties
Authors of publication	Andrés Castán, José María; Abad Galán, Laura; Li, Shi; Dalinot, Clément; Simón Marqués, Pablo; Allain, Magali; Risko, Chad; Monnereau, Cyrille; Maury, Olivier; Blanchard, Philippe; Cabanetos, Clément
Journal of publication	New Journal of Chemistry
Year of publication	2020
Journal volume	44
Journal issue	3
Pages of publication	900 - 905
a	17.9272 ± 0.0005 Å
b	13.9769 ± 0.0004 Å
c	43.7984 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	10974.4 ± 0.5 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0945
Residual factor for significantly intense reflections	0.0578
Weighted residual factors for significantly intense reflections	0.139
Weighted residual factors for all reflections included in the refinement	0.1627
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
257905 (current)	2020-10-06	cif/ Updating files of 7059183 Original log message: Adding full bibliography for 7059183.cif.	7059183.cif
247797	2020-02-04	cif/ Updating files of 7059183 Original log message: Adding full bibliography for 7059183.cif.	7059183.cif
246389	2020-01-01	cif/ Adding structures of 7059183 via cif-deposit CGI script.	7059183.cif