Crystallography Open Database

Information card for entry 7246737

Preview

Coordinates	7246737.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H29 N3 O
Calculated formula	C26 H29 N3 O
SMILES	O(c1c(c(cc2cc(nc(N3CCCCC3)c12)C)C)C#N)Cc1cc(cc(c1)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	10.8627 ± 0.0003 Å
b	10.9176 ± 0.0003 Å
c	10.9887 ± 0.0004 Å
α	80.548 ± 0.001°
β	87.969 ± 0.001°
γ	61.512 ± 0.001°
Cell volume	1128.47 ± 0.06 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0733
Residual factor for significantly intense reflections	0.0566
Weighted residual factors for significantly intense reflections	0.1564
Weighted residual factors for all reflections included in the refinement	0.1747
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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.	7246737.cif
282999	2023-05-05	cif/ Adding structures of 7246730, 7246731, 7246732, 7246733, 7246734, 7246735, 7246736, 7246737, 7246738, 7246739 via cif-deposit CGI script.	7246737.cif