Crystallography Open Database

Information card for entry 4131756

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Structure parameters

Common name	TriPO-C
Formula	C21 H15 N O
Calculated formula	C21 H15 N O
SMILES	n1c(oc(c1c1ccccc1)c1ccccc1)c1ccccc1
Title of publication	Ionization and Anion-π<sup>+</sup> Interaction: A New Strategy for Structural Design of Aggregation-Induced Emission Luminogens.
Authors of publication	Wang, Jianguo; Gu, Xinggui; Zhang, Pengfei; Huang, Xiaobo; Zheng, Xiaoyan; Chen, Ming; Feng, Haitao; Kwok, Ryan T. K.; Lam, Jacky W. Y.; Tang, Ben Zhong
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	46
Pages of publication	16974 - 16979
a	7.6381 ± 0.0008 Å
b	19.931 ± 0.002 Å
c	20.56 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	3130 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0935
Residual factor for significantly intense reflections	0.0649
Weighted residual factors for significantly intense reflections	0.1289
Weighted residual factors for all reflections included in the refinement	0.1411
Goodness-of-fit parameter for all reflections included in the refinement	1.099
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
301835 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure.	4131756.cif
241924	2019-11-25	cif/ Adding structures of 4131756 via cif-deposit CGI script.	4131756.cif