Crystallography Open Database

Information card for entry 1547194

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Structure parameters

Formula	C34 H20
Calculated formula	C34 H20
SMILES	C(=C(c1ccc(cc1)C#C)c1ccc(cc1)C#C)(c1ccc(cc1)C#C)c1ccc(cc1)C#C
Title of publication	Diagnostic Absolute Configuration Determination of Tetraphenylethene Core-Based Chiral Aggregation-Induced Emission Compounds: Particular Fingerprint Bands in Comprehensive Chiroptical Spectroscopy
Authors of publication	Li, Dan; Hu, Rongrong; Guo, Dong; Zang, Qiguang; Li, Jianhui; Wang, Yuekui; Zheng, Yan-Song; Tang, Ben Zhong; Zhang, Hui
Journal of publication	The Journal of Physical Chemistry C
Year of publication	2017
Journal volume	121
Journal issue	38
Pages of publication	20947
a	11.177 ± 0.003 Å
b	8.834 ± 0.003 Å
c	12.887 ± 0.004 Å
α	90°
β	93.357 ± 0.005°
γ	90°
Cell volume	1270.2 ± 0.7 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Number of distinct elements	2
Space group number	5
Hermann-Mauguin space group symbol	I 1 2 1
Hall space group symbol	I 2y
Residual factor for all reflections	0.1455
Residual factor for significantly intense reflections	0.049
Weighted residual factors for significantly intense reflections	0.0586
Weighted residual factors for all reflections included in the refinement	0.0744
Goodness-of-fit parameter for all reflections included in the refinement	1.004
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1547194.cif
201750	2017-10-05	cif/ Updating files of 1547193, 1547194 Original log message: Adding full bibliography for 1547193--1547194.cif.	1547194.cif
200944	2017-09-16	cif/ Adding structures of 1547194 via cif-deposit CGI script.	1547194.cif