Crystallography Open Database

Information card for entry 7237439

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Coordinates	7237439.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2,8-Bis(phenothiazin-10-yl)dibenzo[b,d]thiophene, deuterochloroform hemisolvate
Formula	C36.5 H22 Cl1.5 D0.5 N2 S3
Calculated formula	C36.5 H22 Cl1.5 D0.5 N2 S3
Title of publication	The influence of molecular conformation on the photophysics of organic room temperature phosphorescent luminophores
Authors of publication	Huang, Rongjuan; Ward, Jonathan S.; Kukhta, Nadzeya A.; Avó, João; Gibson, Jamie; Penfold, Thomas; Lima, João C.; Batsanov, Andrei S.; Berberan-Santos, Mário N.; Bryce, Martin R.; Dias, Fernando B.
Journal of publication	Journal of Materials Chemistry C
Year of publication	2018
Journal volume	6
Journal issue	34
Pages of publication	9238
a	8.6239 ± 0.0003 Å
b	13.7187 ± 0.0005 Å
c	14.3075 ± 0.0006 Å
α	66.09 ± 0.002°
β	74.501 ± 0.003°
γ	73.864 ± 0.003°
Cell volume	1463.27 ± 0.1 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1145
Residual factor for significantly intense reflections	0.0594
Weighted residual factors for significantly intense reflections	0.1363
Weighted residual factors for all reflections included in the refinement	0.1661
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
237666 (current)	2019-11-24	cif/ Adding structures of 7237436, 7237437, 7237438, 7237439, 7237440, 7237441 via cif-deposit CGI script.	7237439.cif