Crystallography Open Database

Information card for entry 1563951

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Coordinates	1563951.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	TPAN-Br
Formula	C21 H14 Br N
Calculated formula	C21 H14 Br N
SMILES	Brc1ccc(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	9.4954 ± 0.0009 Å
b	9.5538 ± 0.0008 Å
c	10.1628 ± 0.0009 Å
α	63.011 ± 0.004°
β	81.004 ± 0.004°
γ	80.806 ± 0.004°
Cell volume	807.29 ± 0.13 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	149.99 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	0.0589
Residual factor for significantly intense reflections	0.0402
Weighted residual factors for significantly intense reflections	0.0855
Weighted residual factors for all reflections included in the refinement	0.097
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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.	1563951.cif