Information card for entry 4514021

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 ų
• 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 Fobs: No