Crystallography Open Database

Information card for entry 1570978

Preview

Coordinates	1570978.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H23 Br N2 O
Calculated formula	C31 H23 Br N2 O
SMILES	Brc1ccc(cc1)/N=C/c1c(ccc(c1)c1ccc(cc1)N(c1ccccc1)c1ccccc1)O
Title of publication	Multi-site isomerization of synergistically regulated stimuli-responsive AIE materials toward multi-level decryption.
Authors of publication	Zhong, Weiren; Zhang, Jianyu; Lin, Yuting; Li, Shouji; Yang, Yalan; Wang, Wen-Jin; Si, Chuanling; Kühn, Fritz E; Zhao, Zheng; Cai, Xu-Min; Tang, Ben Zhong
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	11
Pages of publication	3920 - 3927
a	15.4196 ± 0.001 Å
b	7.0728 ± 0.0005 Å
c	44.912 ± 0.002 Å
α	90°
β	93.069 ± 0.005°
γ	90°
Cell volume	4891.1 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.1187
Residual factor for significantly intense reflections	0.078
Weighted residual factors for significantly intense reflections	0.1931
Weighted residual factors for all reflections included in the refinement	0.2582
Goodness-of-fit parameter for all reflections included in the refinement	1.065
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
290854 (current)	2024-04-05	cif/ Updating files of 1570978, 1570979 Original log message: Adding full bibliography for 1570978--1570979.cif.	1570978.cif
289792	2024-02-13	cif/ Adding structures of 1570978, 1570979 via cif-deposit CGI script.	1570978.cif