Crystallography Open Database

Information card for entry 4037812

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Structure parameters

Formula	C40 H44 I12 N6
Calculated formula	C40 H44 I12 N6
SMILES	Ic1n(n[n+](c2c(cc(cc2C)C)C)c1I)c1c(cc(cc1C)C)C.Ic1[n+](nn(c1I)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.I[I-]I.I[I-]I.II
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	16.791 ± 0.006 Å
b	28.467 ± 0.011 Å
c	12.617 ± 0.005 Å
α	90°
β	107.753 ± 0.015°
γ	90°
Cell volume	5744 ± 4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0394
Residual factor for significantly intense reflections	0.031
Weighted residual factors for significantly intense reflections	0.0645
Weighted residual factors for all reflections included in the refinement	0.0673
Goodness-of-fit parameter for all reflections included in the refinement	1.088
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4037812.cif
258188	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.	4037812.cif
246807	2020-01-14	cif/ Adding structures of 4037812 via cif-deposit CGI script.	4037812.cif