Information card for entry 1505897

Structure parameters

• Chemical name: diisopropylammonium benzotriazolate
• Formula: C12 H20 N4
• Calculated formula: C12 H20 N4
• SMILES: [n-]1nnc2c1cccc2.[NH2+](C(C)C)C(C)C
• Title of publication: Benzotriazole complexes with amines and phenol: cooperativity mediated by induction effects in the crystal state.
• Authors of publication: Zonta, Cristiano; Crisma, Marco; De Lucchi, Ottorino; Motterle, Riccardo; Serafini, Siro
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 8
• Pages of publication: 1577 - 1579
• a: 11.277 ± 0.002 Å
• b: 11.841 ± 0.002 Å
• c: 19.771 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2640 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 73
• Hermann-Mauguin space group symbol: I b c a
• Hall space group symbol: -I 2b 2c
• Residual factor for all reflections: 0.0575
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.1473
• Weighted residual factors for all reflections included in the refinement: 0.1493
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No