Crystallography Open Database

Information card for entry 4127099

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Structure parameters

Formula	C27 H25 I N2 O2
Calculated formula	C27 H25 I N2 O2
SMILES	[I-].O(c1cc2ccc(/C=C(C#N)/c3ccc(cc3)c3cc[n+](cc3)C)cc2cc1)C.OC
Title of publication	Multiple yet Controllable Photoswitching in a Single AIEgen System.
Authors of publication	Wei, Peifa; Zhang, Jing-Xuan; Zhao, Zheng; Chen, Yuncong; He, Xuewen; Chen, Ming; Gong, Junyi; Sung, Herman H.-Y.; Williams, Ian D.; Lam, Jacky W. Y.; Tang, Ben Zhong
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
a	7.8457 ± 0.0007 Å
b	9.6282 ± 0.0008 Å
c	16.7749 ± 0.0013 Å
α	96.028 ± 0.007°
β	102.045 ± 0.007°
γ	104.758 ± 0.007°
Cell volume	1181.51 ± 0.18 Å³
Cell temperature	100.01 ± 0.1 K
Ambient diffraction temperature	100.01 ± 0.1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0498
Residual factor for significantly intense reflections	0.0397
Weighted residual factors for significantly intense reflections	0.0884
Weighted residual factors for all reflections included in the refinement	0.0931
Goodness-of-fit parameter for all reflections included in the refinement	1.003
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4127099.cif
205788	2018-01-28	cif/ Adding structures of 4127099 via cif-deposit CGI script.	4127099.cif