Crystallography Open Database

Information card for entry 1557732

Preview

Coordinates	1557732.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C53 H39 N5 O2 S
Calculated formula	C53 H39 N5 O2 S
SMILES	s1nc2c(n1)c(c1ccc(N(c3ccc(OC)cc3)c3ccc(OC)cc3)cc1)ccc2/C=C(c1ccc(c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1)\C#N
Title of publication	A highly emissive AIE-active luminophore exhibiting deep-red to near-infrared piezochromism and high-quality lasing
Authors of publication	Lv, Chunyan; Liu, Wangwang; Luo, Qing; Yi, Haiyan; Yu, Huakang; Yang, Zhongmin; Zou, Bo; Zhang, Yujian
Journal of publication	Chemical Science
Year of publication	2020
Journal volume	11
Journal issue	15
Pages of publication	4007 - 4015
a	10.3043 ± 0.0004 Å
b	10.5271 ± 0.0005 Å
c	21.1147 ± 0.0009 Å
α	88.634 ± 0.001°
β	86.866 ± 0.002°
γ	70.331 ± 0.001°
Cell volume	2153.5 ± 0.16 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1163
Residual factor for significantly intense reflections	0.0558
Weighted residual factors for significantly intense reflections	0.112
Weighted residual factors for all reflections included in the refinement	0.1385
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
257378 (current)	2020-10-06	cif/ Updating files of 1557732 Original log message: Adding full bibliography for 1557732.cif.	1557732.cif
251603	2020-05-05	cif/ Updating files of 1557732 Original log message: Adding full bibliography for 1557732.cif.	1557732.cif
250031	2020-04-04	cif/ Adding structures of 1557732 via cif-deposit CGI script.	1557732.cif