Crystallography Open Database

Information card for entry 7246739

Preview

Coordinates	7246739.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H24 N4 O3
Calculated formula	C24 H24 N4 O3
SMILES	n1c(cc2cc(c(c(OCc3ccc(N(=O)=O)cc3)c2c1N1CCCCC1)C#N)C)C
Title of publication	Crystal structures, dual-state emissions and polymer-based doped room-temperature phosphorescence of 8-benzyloxyisoquinoline derivatives
Authors of publication	Liu, Miaochang; Xu, Xinyue; Chen, Yating; Ding, Qiuping; Lei, Yunxiang; Wu, Huayue; Huang, Xiaobo
Journal of publication	CrystEngComm
Year of publication	2023
Journal volume	25
Journal issue	22
Pages of publication	3264 - 3270
a	10.73 ± 0.0009 Å
b	13.6341 ± 0.001 Å
c	14.815 ± 0.0014 Å
α	90°
β	90.254 ± 0.003°
γ	90°
Cell volume	2167.3 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0792
Residual factor for significantly intense reflections	0.0487
Weighted residual factors for significantly intense reflections	0.1011
Weighted residual factors for all reflections included in the refinement	0.1224
Goodness-of-fit parameter for all reflections included in the refinement	1.071
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
284914 (current)	2023-07-05	cif/ Updating files of 7246730, 7246731, 7246732, 7246733, 7246734, 7246735, 7246736, 7246737, 7246738, 7246739 Original log message: Adding full bibliography for 7246730--7246739.cif.	7246739.cif
282999	2023-05-05	cif/ Adding structures of 7246730, 7246731, 7246732, 7246733, 7246734, 7246735, 7246736, 7246737, 7246738, 7246739 via cif-deposit CGI script.	7246739.cif