Information card for entry 7154736

Structure parameters

• Formula: C22 H28 N12
• Calculated formula: C22 H28 N12
• SMILES: n1(nnc(c1)C(C)(C)n1nnc(c1)C(C)(C)n1nnc(c1)C(C)(C)N=N#N)Cc1ccccc1
• Title of publication: Conformational promiscuity in triazolamers derived from quaternary amino acids mimics peptide behaviour.
• Authors of publication: Solà, Jordi; Bolte, Michael; Alfonso, Ignacio
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 44
• Pages of publication: 10797 - 10801
• a: 10.3759 ± 0.0006 Å
• b: 5.9408 ± 0.0003 Å
• c: 37.263 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2296.9 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0589
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1208
• Weighted residual factors for all reflections included in the refinement: 0.1286
• 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