Crystallography Open Database

Information card for entry 7234464

Preview

Coordinates	7234464.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H21 N3 O
Calculated formula	C29 H21 N3 O
SMILES	c1(ccccc1C1(c2cccnc2c2c1cccn2)O)N(c1ccccc1)c1ccccc1
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	8.5755 ± 0.0006 Å
b	10.4262 ± 0.0006 Å
c	11.8511 ± 0.0008 Å
α	82.589 ± 0.003°
β	88.377 ± 0.003°
γ	89.054 ± 0.003°
Cell volume	1050.24 ± 0.12 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 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	0.0689
Residual factor for significantly intense reflections	0.0478
Weighted residual factors for significantly intense reflections	0.1194
Weighted residual factors for all reflections included in the refinement	0.1424
Goodness-of-fit parameter for all reflections included in the refinement	1.097
Diffraction radiation probe	x-ray
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.	7234464.cif