Crystallography Open Database

Information card for entry 4514020

Preview

Coordinates	4514020.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H16 I N3 O3
Calculated formula	C18 H16 I N3 O3
SMILES	Ic1n(nnc1c1ccc(cc1)C(=O)OC)Cc1ccc(OC)cc1
Title of publication	Unusual C-I···O Halogen Bonding in Triazole Derivatives: Gelation Solvents at Two Extremes of Polarity and Formation of Superorganogels.
Authors of publication	Huang, Yaodong; Li, Huimin; Li, Ziyan; Zhang, Yan; Cao, Wenwen; Wang, Luyuan; Liu, Shuxue
Journal of publication	Langmuir : the ACS journal of surfaces and colloids
Year of publication	2017
Journal volume	33
Journal issue	1
Pages of publication	311 - 321
a	12.25 ± 0.002 Å
b	8.7012 ± 0.0017 Å
c	16.867 ± 0.003 Å
α	90°
β	102.59 ± 0.03°
γ	90°
Cell volume	1754.6 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.0424
Residual factor for significantly intense reflections	0.0318
Weighted residual factors for significantly intense reflections	0.0997
Weighted residual factors for all reflections included in the refinement	0.1077
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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
191280 (current)	2017-02-04	cif/ Adding structures of 4514020 via cif-deposit CGI script.	4514020.cif