Crystallography Open Database

Information card for entry 1566044

Preview

Coordinates	1566044.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H22 Cl7 N O
Calculated formula	C30 H22 Cl7 N O
SMILES	Clc1cc2c(cc1)C(=O)C(=C\c1ccc(N(c3ccccc3)c3ccccc3)cc1)\C2.ClC(Cl)Cl.ClC(Cl)Cl
Title of publication	CHCl3-Dependent Emission Color and Jumping Behavior of Cyclic Chalcone Single Crystals: The Halogen Bond Network Effect
Authors of publication	Tan, Zeqing; Zhao, Jian; Sun, Jingzhi; Zhao, Jiaxin; He, Xinrui; Liu, Zhe; Zhu, Lin; Cheng, Xiao; Zhou, Chuanjian
Journal of publication	Crystals
Year of publication	2021
Journal volume	11
Journal issue	5
Pages of publication	530
a	10.1961 ± 0.0016 Å
b	10.854 ± 0.0016 Å
c	14.091 ± 0.002 Å
α	84.387 ± 0.012°
β	87.485 ± 0.012°
γ	84.125 ± 0.012°
Cell volume	1542.9 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293.15 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	0.1272
Residual factor for significantly intense reflections	0.0841
Weighted residual factors for significantly intense reflections	0.2234
Weighted residual factors for all reflections included in the refinement	0.2609
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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
272130 (current)	2022-01-19	cif/ Adding structures of 1566043, 1566044 via cif-deposit CGI script.	1566044.cif