Information card for entry 4506475

Structure parameters

• Formula: C16 H17 N3 O3
• Calculated formula: C16 H17 N3 O3
• SMILES: c1(c(cccc1)O)CNc1[nH]c2c(cccc2)[nH+]1.O=C([O-])C
• Title of publication: Charge-Assisted Complexation of Anions of Different Dimensionality by Benzimidazole-Based Receptors Bearing -OH Functionality
• Authors of publication: Gogoi, Abhijit; Das, Gopal
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 8
• Pages of publication: 4012
• a: 12.7458 ± 0.0013 Å
• b: 8.445 ± 0.0008 Å
• c: 15.3489 ± 0.0016 Å
• α: 90°
• β: 105.319 ± 0.007°
• γ: 90°
• Cell volume: 1593.4 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.1027
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1178
• Weighted residual factors for all reflections included in the refinement: 0.1436
• Goodness-of-fit parameter for all reflections included in the refinement: 0.942
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No