Crystallography Open Database

Information card for entry 8000522

Preview

Coordinates	8000522.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H21 N3 O
Calculated formula	C18 H21 N3 O
SMILES	O(c1c(c(cc2cc(nc(N3CCCCC3)c12)C)C)C#N)C
Title of publication	Influence of Guest/Host Morphology on Room Temperature Phosphorescence Properties of Pure Organic Doped Systems.
Authors of publication	Liu, Xiaoqing; Pan, Yanyan; Lei, Yunxiang; Liu, Nannan; Dai, Wenbo; Liu, Miaochang; Cai, Zhengxu; Wu, Huayue; Huang, Xiaobo; Dong, Yuping
Journal of publication	The journal of physical chemistry letters
Year of publication	2021
Pages of publication	7357 - 7364
a	31.204 ± 0.007 Å
b	14.246 ± 0.003 Å
c	7.0912 ± 0.0016 Å
α	90°
β	90.053 ± 0.008°
γ	90°
Cell volume	3152.3 ± 1.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0781
Residual factor for significantly intense reflections	0.0645
Weighted residual factors for significantly intense reflections	0.17
Weighted residual factors for all reflections included in the refinement	0.1867
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
267829 (current)	2021-07-31	cif/ Adding structures of 8000522 via cif-deposit CGI script.	8000522.cif