Crystallography Open Database

Information card for entry 1563954

Preview

Coordinates	1563954.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	TPAN-I
Formula	C21 H14 I N
Calculated formula	C21 H14 I N
SMILES	Ic1ccc(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	9.6674 ± 0.0004 Å
b	9.7329 ± 0.0004 Å
c	10.2634 ± 0.0007 Å
α	63.694 ± 0.002°
β	81.39 ± 0.003°
γ	80.864 ± 0.002°
Cell volume	851.27 ± 0.08 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 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	0.106
Residual factor for significantly intense reflections	0.1053
Weighted residual factors for significantly intense reflections	0.2529
Weighted residual factors for all reflections included in the refinement	0.2556
Goodness-of-fit parameter for all reflections included in the refinement	1.207
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	1563954.cif