Crystallography Open Database

Information card for entry 7234463

Preview

Coordinates	7234463.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H21 Cl6 N3
Calculated formula	C31 H21 Cl6 N3
SMILES	C12(c3cccnc3c3c1cccn3)c1ccccc1N(c1ccccc21)c1ccccc1.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
Title of publication	Properties modulation of organic semi-conductors based on a donor-spiro-acceptor (D-spiro-A) molecular design: new host materials for efficient sky-blue PhOLEDs
Authors of publication	Maxime Romain; Denis Tondelier; Olivier Jeannin; Bernard Geffroy; Joelle Rault-Berthelot; Cyril Poriel
Journal of publication	Journal of Materials Chemistry C
Year of publication	2015
Journal volume	3
Pages of publication	9701 - 9713
a	7.7816 ± 0.0005 Å
b	17.2667 ± 0.0011 Å
c	21.65 ± 0.0013 Å
α	90°
β	92.164 ± 0.003°
γ	90°
Cell volume	2906.9 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0632
Residual factor for significantly intense reflections	0.0446
Weighted residual factors for significantly intense reflections	0.1185
Weighted residual factors for all reflections included in the refinement	0.1324
Goodness-of-fit parameter for all reflections included in the refinement	1.054
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
219157 (current)	2019-10-08	cif/ Adding structures of 7234460, 7234461, 7234462, 7234463, 7234464 via cif-deposit CGI script.	7234463.cif