Crystallography Open Database

Information card for entry 8000523

Preview

Coordinates	8000523.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H19 N3 O
Calculated formula	C17 H19 N3 O
SMILES	O(c1c(c(cc2cc(nc(N3CCCC3)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	6.0201 ± 0.0002 Å
b	22.9725 ± 0.0008 Å
c	11.0281 ± 0.0004 Å
α	90°
β	94.499 ± 0.002°
γ	90°
Cell volume	1520.45 ± 0.09 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.066
Residual factor for significantly intense reflections	0.0498
Weighted residual factors for significantly intense reflections	0.1261
Weighted residual factors for all reflections included in the refinement	0.1396
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
267830 (current)	2021-07-31	cif/ Adding structures of 8000523 via cif-deposit CGI script.	8000523.cif