Crystallography Open Database

Information card for entry 1563946

Preview

Coordinates	1563946.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	TPAN-Cl
Formula	C21 H14 Cl N
Calculated formula	C21 H14 Cl N
SMILES	Clc1ccc(C(=C(c2ccccc2)c2ccccc2)C#N)cc1
Title of publication	Achieving Highly Efficient Aggregation-Induced Emission, Reversible and Irreversible Photochromism by Heavy Halogen-Regulated Photophysics and D-A Molecular Pattern-Controlled Photochemistry of Through-Space Conjugated Lumingens
Authors of publication	Xiong, Zuping; Zhang, Xiaoxiao; Liu, Longxiang; Zhu, Qiaozhi; Wang, Zhenni; Feng, Hui; Qian, Zhaosheng
Journal of publication	Chemical Science
Year of publication	2021
a	9.509 ± 0.009 Å
b	9.57 ± 0.01 Å
c	10.324 ± 0.01 Å
α	63.11 ± 0.02°
β	79.79 ± 0.02°
γ	81.27 ± 0.03°
Cell volume	821.9 ± 1.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 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	0.1979
Residual factor for significantly intense reflections	0.0786
Weighted residual factors for significantly intense reflections	0.179
Weighted residual factors for all reflections included in the refinement	0.2388
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
267261 (current)	2021-07-06	cif/ Adding structures of 1563946, 1563947, 1563948, 1563949, 1563950, 1563951, 1563952, 1563953, 1563954, 1563955, 1563956 via cif-deposit CGI script.	1563946.cif