Crystallography Open Database

Information card for entry 4037808

Preview

Coordinates	4037808.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H22 Br I2 N3
Calculated formula	C20 H22 Br I2 N3
SMILES	Ic1n(n[n+](c1I)c1c(C)cc(cc1C)C)c1c(C)cc(C)cc1C.[Br-]
Title of publication	Halogen-bonding-induced diverse aggregation of 4,5-diiodo-1,2,3-triazolium salts with different anions
Authors of publication	Xu, Xingyu; Huang, Shiqing; Zhang, Zengyu; Cao, Lei; Yan, Xiaoyu
Journal of publication	Beilstein Journal of Organic Chemistry
Year of publication	2020
Journal volume	16
Pages of publication	78 - 87
a	23.5982 ± 0.0013 Å
b	23.5982 ± 0.0013 Å
c	9.8455 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	5482.7 ± 0.5 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 K
Number of distinct elements	5
Space group number	82
Hermann-Mauguin space group symbol	I -4
Hall space group symbol	I -4
Residual factor for all reflections	0.079
Residual factor for significantly intense reflections	0.0542
Weighted residual factors for significantly intense reflections	0.1425
Weighted residual factors for all reflections included in the refinement	0.1553
Goodness-of-fit parameter for all reflections included in the refinement	1.074
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
258188 (current)	2020-10-07	cif/ Updating files of 4037807, 4037808, 4037809, 4037810, 4037811, 4037812, 4037813, 4037814, 4037815 Original log message: Adding full bibliography for 4037807--4037815.cif.	4037808.cif
246803	2020-01-14	cif/ Adding structures of 4037808 via cif-deposit CGI script.	4037808.cif