Crystallography Open Database

Information card for entry 1572859

Preview

Coordinates	1572859.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H16 Cl N3 O
Calculated formula	C16 H16 Cl N3 O
SMILES	Clc1ccc(cc1)C(=O)N/N=C/c1ccc(N(C)C)cc1
Title of publication	Dynamic organic crystals as exceptionally efficient artificial natural light-harvesting actuators.
Authors of publication	Zhu, Jiaxuan; Wu, Wenbo; Qi, Haoqiang; Yao, Yutong; Yu, Hui; Huang, Xin; Wang, Na; Wang, Ting; Hao, Hongxun
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	44
Pages of publication	18617 - 18626
a	5.2898 ± 0.0002 Å
b	7.8669 ± 0.0003 Å
c	17.559 ± 0.0006 Å
α	99.161 ± 0.003°
β	96.187 ± 0.003°
γ	90.692 ± 0.003°
Cell volume	716.87 ± 0.05 Å³
Cell temperature	99.99 ± 0.1 K
Ambient diffraction temperature	99.99 ± 0.1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0376
Residual factor for significantly intense reflections	0.0359
Weighted residual factors for significantly intense reflections	0.1041
Weighted residual factors for all reflections included in the refinement	0.1059
Goodness-of-fit parameter for all reflections included in the refinement	1.079
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
296353 (current)	2024-12-06	cif/ Updating files of 1572859, 1572860 Original log message: Adding full bibliography for 1572859--1572860.cif.	1572859.cif
295437	2024-10-12	cif/ Adding structures of 1572859, 1572860 via cif-deposit CGI script.	1572859.cif