Crystallography Open Database

Information card for entry 7225517

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Structure parameters

Formula	C27 H19 N3 O2
Calculated formula	C27 H19 N3 O2
SMILES	N(c1ccccc1)(c1ccc(/C=C(c2ccc(N(=O)=O)cc2)\C#N)cc1)c1ccccc1
Title of publication	Branched Triphenylamine-cored Compounds: Aggregation Induced Two-photon Absorption
Authors of publication	Zhang, Xin; Gan, Xiaoping; Yao, Shun; Zhu, Weiju; Yu, Jianhua; Wu, Zhichao; zhou, Hongping; Tian, Yupeng; Wu, Jieying
Journal of publication	RSC Adv.
Year of publication	2016
a	11.165 ± 0.005 Å
b	7.545 ± 0.005 Å
c	25.708 ± 0.005 Å
α	90 ± 0.005°
β	96.505 ± 0.005°
γ	90 ± 0.005°
Cell volume	2151.7 ± 1.8 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0731
Residual factor for significantly intense reflections	0.0454
Weighted residual factors for significantly intense reflections	0.1296
Weighted residual factors for all reflections included in the refinement	0.1559
Goodness-of-fit parameter for all reflections included in the refinement	1
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7225517.cif
183453	2016-06-14	cif/ Adding structures of 7225517, 7225518 via cif-deposit CGI script.	7225517.cif