Crystallography Open Database

Information card for entry 7247841

Preview

Coordinates	7247841.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H15 N3 O
Calculated formula	C19 H15 N3 O
SMILES	O=C(N/N=C/c1ccc(c2ccccc2)cc1)c1ncccc1
Title of publication	Dual control of passive light output direction by light and mechanical forces in elastic crystals
Authors of publication	Han, Chuchu; Yang, Jing; Zhang, Xin; Li, Aisen; Peng, Jiang
Journal of publication	CrystEngComm
Year of publication	2024
Journal volume	26
Journal issue	2
Pages of publication	203 - 208
a	12.4347 ± 0.0005 Å
b	7.204 ± 0.0003 Å
c	33.7027 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	3019.1 ± 0.2 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.069
Residual factor for significantly intense reflections	0.0539
Weighted residual factors for significantly intense reflections	0.1338
Weighted residual factors for all reflections included in the refinement	0.149
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
289449 (current)	2024-02-04	cif/ Updating files of 7247841 Original log message: Adding full bibliography for 7247841.cif.	7247841.cif
288104	2023-12-07	cif/ Adding structures of 7247841 via cif-deposit CGI script.	7247841.cif