Crystallography Open Database

Information card for entry 7249989

Preview

Coordinates	7249989.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H20 Br2 N2 O2
Calculated formula	C20 H20 Br2 N2 O2
Title of publication	A photoluminescent second-order nonlinear optical molecular crystal with cold crystallization
Authors of publication	Shen, Xin; Qi, Jun-Chao; Peng, Hang; Xia, Zhang-Tian; Bai, Yong-Ju; Chen, Hui-Ping; Wang, Zhen-Yu; Yang, Tian-En; Qin, Yan; Liao, Wei-Qiang
Journal of publication	CrystEngComm
Year of publication	2025
Journal volume	27
Journal issue	10
Pages of publication	1381 - 1385
a	5.9364 ± 0.0002 Å
b	19.0616 ± 0.0008 Å
c	9.0086 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1019.39 ± 0.06 Å³
Cell temperature	297.98 ± 0.1 K
Ambient diffraction temperature	297.98 ± 0.1 K
Number of distinct elements	5
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.0731
Residual factor for significantly intense reflections	0.0678
Weighted residual factors for significantly intense reflections	0.1912
Weighted residual factors for all reflections included in the refinement	0.1978
Goodness-of-fit parameter for all reflections included in the refinement	1.081
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
298227 (current)	2025-03-04	cif/ Updating files of 7249987, 7249988, 7249989 Original log message: Adding full bibliography for 7249987--7249989.cif.	7249989.cif
297781	2025-02-20	cif/ Adding structures of 7249987, 7249988, 7249989 via cif-deposit CGI script.	7249989.cif