Crystallography Open Database

Information card for entry 4514021

Preview

Coordinates	4514021.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H17 N3 O3
Calculated formula	C18 H17 N3 O3
SMILES	O(c1ccc(cc1)Cn1nnc(c1)c1ccc(cc1)C(=O)OC)C
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	24.807 ± 0.003 Å
b	5.7253 ± 0.0008 Å
c	32.699 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	4644.2 ± 1 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0428
Residual factor for significantly intense reflections	0.0377
Weighted residual factors for significantly intense reflections	0.0989
Weighted residual factors for all reflections included in the refinement	0.1032
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
191281 (current)	2017-02-04	cif/ Adding structures of 4514021 via cif-deposit CGI script.	4514021.cif