Information card for entry 4512117

Structure parameters

• Formula: C24 H21 N3
• Calculated formula: C24 H21 N3
• SMILES: Nc1ccc(c2cc(cc(c2)c2ccc(N)cc2)c2ccc(N)cc2)cc1
• Title of publication: Containment of Polynitroaromatic Compounds in a Hydrogen Bonded Triarylbenzene Host
• Authors of publication: Vishnoi, Pratap; Walawalkar, Mrinalini G.; Murugavel, Ramaswamy
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 11
• Pages of publication: 5668
• a: 9.246 ± 0.003 Å
• b: 10.328 ± 0.004 Å
• c: 10.939 ± 0.005 Å
• α: 76.69 ± 0.02°
• β: 86.21 ± 0.02°
• γ: 66.8 ± 0.017°
• Cell volume: 934 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0637
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.0933
• Weighted residual factors for all reflections included in the refinement: 0.0977
• Goodness-of-fit parameter for all reflections included in the refinement: 0.859
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No