Crystallography Open Database

Information card for entry 1560481

Preview

Coordinates	1560481.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H34 Cl2 N2 O2
Calculated formula	C43 H34 Cl2 N2 O2
SMILES	ClCCl.o1c(ncc1c1cc2c(c3c(C2(C)C)cccc3)cc1)c1cc(c2ccc(N(c3ccccc3)c3ccccc3)cc2)ccc1O
Title of publication	Mechanically induced single-molecule white-light emission of excited-state intramolecular proton transfer (ESIPT) materials
Authors of publication	Huang, Quan; Guo, Qiang; Lan, Jingbo; Su, Rongchuan; Ran, You; Yang, Yudong; Bin, Zhengyang; You, Jingsong
Journal of publication	Materials Horizons
Year of publication	2021
Journal volume	8
Journal issue	5
Pages of publication	1499 - 1508
a	8.09943 ± 0.00019 Å
b	31.2756 ± 0.0009 Å
c	13.9351 ± 0.0005 Å
α	90°
β	98.024 ± 0.003°
γ	90°
Cell volume	3495.4 ± 0.18 Å³
Cell temperature	294.1 ± 0.3 K
Ambient diffraction temperature	294.1 ± 0.3 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.078
Residual factor for significantly intense reflections	0.0662
Weighted residual factors for significantly intense reflections	0.1847
Weighted residual factors for all reflections included in the refinement	0.2029
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
266182 (current)	2021-06-05	cif/ Updating files of 1560481, 1560482 Original log message: Adding full bibliography for 1560481--1560482.cif.	1560481.cif
262086	2021-02-19	cif/ Adding structures of 1560481, 1560482 via cif-deposit CGI script.	1560481.cif