Information card for entry 4506472

Structure parameters

• Formula: C14 H13 N3 O
• Calculated formula: C14 H13 N3 O
• SMILES: Oc1c(CNc2nc3c(cccc3)[nH]2)cccc1
• 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: 10.9851 ± 0.0005 Å
• b: 9.1493 ± 0.0004 Å
• c: 12.193 ± 0.0005 Å
• α: 90°
• β: 95.467 ± 0.002°
• γ: 90°
• Cell volume: 1219.89 ± 0.09 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: 0.0872
• Residual factor for significantly intense reflections: 0.0611
• Weighted residual factors for significantly intense reflections: 0.1759
• Weighted residual factors for all reflections included in the refinement: 0.1943
• Goodness-of-fit parameter for all reflections included in the refinement: 0.961
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No