Crystallography Open Database

Information card for entry 1563947

Preview

Coordinates	1563947.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H24 I N3
Calculated formula	C25 H24 I N3
SMILES	Ic1ccc(C(=C(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)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	9.9437 ± 0.0005 Å
b	10.8454 ± 0.0005 Å
c	11.7215 ± 0.0005 Å
α	102.807 ± 0.002°
β	93.095 ± 0.002°
γ	115.385 ± 0.002°
Cell volume	1097.58 ± 0.09 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153.35 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	0.0391
Residual factor for significantly intense reflections	0.0295
Weighted residual factors for significantly intense reflections	0.067
Weighted residual factors for all reflections included in the refinement	0.0715
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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.	1563947.cif