Information card for entry 7217884

Structure parameters

• Common name: 4-phenyl-1-(1,1-dimethylethyl06,7-dihydro-1H-
• Formula: C15 H16 N4 O
• Calculated formula: C15 H16 N4 O
• SMILES: n1(c2c(c(n[nH]c2=O)c2ccccc2)cn1)C(C)(C)C
• Title of publication: Energetic and Topological Approach for Characterization of Supramolecular Clusters in Organic Crystals
• Authors of publication: Frizzo, Clarissa Piccinin; Martins, Marcos A. P.; Tier, Aniele; Gindri, Izabelle M.; Meyer, Alexandre R.; Zanatta, Nilo; Bonacorso, Helio G.; Martins, Anna C. L.
• Journal of publication: RSC Adv.
• Year of publication: 2014
• a: 6.2936 ± 0.0004 Å
• b: 8.6404 ± 0.0005 Å
• c: 13.6969 ± 0.0007 Å
• α: 104.214 ± 0.003°
• β: 95.59 ± 0.003°
• γ: 105.184 ± 0.003°
• Cell volume: 686.33 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0485
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0948
• Weighted residual factors for all reflections included in the refinement: 0.103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No