Information card for entry 1505898

Structure parameters

• Chemical name: dicyclohexylammonium benzotriazolate benzotriazole 1:1:1
• Formula: C24 H33 N7
• Calculated formula: C24 H33 N7
• SMILES: [n-]1nnc2ccccc12.n1n[nH]c2ccccc12.[NH2+](C1CCCCC1)C1CCCCC1
• 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: 9.087 ± 0.002 Å
• b: 21.565 ± 0.003 Å
• c: 12.4 ± 0.002 Å
• α: 90°
• β: 93.37 ± 0.03°
• γ: 90°
• Cell volume: 2425.7 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0484
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.1158
• Weighted residual factors for all reflections included in the refinement: 0.1232
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No