Crystallography Open Database

Information card for entry 4037815

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Structure parameters

Formula	C23 H27 Cl2 I2 N3 O2
Calculated formula	C23 H27 Cl2 I2 N3 O2
SMILES	Ic1[n+](nn(c1I)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.ClCCl.[O-]C(=O)C
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	11.9179 ± 0.001 Å
b	27.124 ± 0.002 Å
c	8.6997 ± 0.0007 Å
α	90°
β	107.515 ± 0.003°
γ	90°
Cell volume	2681.9 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 K
Number of distinct elements	6
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	0.0321
Residual factor for significantly intense reflections	0.0258
Weighted residual factors for significantly intense reflections	0.0563
Weighted residual factors for all reflections included in the refinement	0.0582
Goodness-of-fit parameter for all reflections included in the refinement	1.117
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
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.	4037815.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.	4037815.cif
246810	2020-01-14	cif/ Adding structures of 4037815 via cif-deposit CGI script.	4037815.cif