Crystallography Open Database

Information card for entry 7240367

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Structure parameters

Formula	C18 H16 I N O
Calculated formula	C18 H16 I N O
SMILES	Ic1cc2c(C(=O)/C(=C/c3ccc(N(C)C)cc3)C2)cc1
Title of publication	Chalcone single crystals with red emission and photodimerization-triggered hopping behavior: the substituent effect and molecular packing effect
Authors of publication	He, Xinrui; Zhao, Jian; Tan, Zeqing; Zhao, Jiaxin; Cheng, Xiao; Zhou, Chuanjian
Journal of publication	CrystEngComm
Year of publication	2020
a	6.8569 ± 0.0003 Å
b	9.5546 ± 0.0006 Å
c	12.4049 ± 0.0006 Å
α	96.102 ± 0.005°
β	104.127 ± 0.004°
γ	93.993 ± 0.005°
Cell volume	779.8 ± 0.07 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.0374
Residual factor for significantly intense reflections	0.0306
Weighted residual factors for significantly intense reflections	0.0744
Weighted residual factors for all reflections included in the refinement	0.0811
Goodness-of-fit parameter for all reflections included in the refinement	1.076
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
301870 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure.	7240367.cif
250996	2020-04-22	cif/ Adding structures of 7240367, 7240368 via cif-deposit CGI script.	7240367.cif