Information card for entry 7101215

Structure parameters

• Formula: C30 H54 N24 O4
• Calculated formula: C30 H54 N24 O4
• SMILES: C(CC[NH2+]CCC[NH3+])C[NH2+]CCC[NH3+].c1([n-]nnn1)NC(=O)C(=C)C.c1([n-]nnn1)NC(=O)C(=C)C.c1([n-]nnn1)NC(=O)C(=C)C.c1([n-]nnn1)NC(=O)C(=C)C
• Title of publication: Unusually weak binding interactions between tetrazole and amidines
• Authors of publication: A.Kraft; A.F.Tominey; G.M.Rosair; D.Andrew; J.Dupre
• Journal of publication: Chemical Communications
• Year of publication: 2006
• Journal issue: 23
• a: 11.1364 ± 0.0014 Å
• b: 13.482 ± 0.002 Å
• c: 14.299 ± 0.002 Å
• α: 90 ± 0.012°
• β: 110.275 ± 0.012°
• γ: 90 ± 0.011°
• Cell volume: 2013.8 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1479
• Residual factor for significantly intense reflections: 0.1043
• Weighted residual factors for significantly intense reflections: 0.1277
• Weighted residual factors for all reflections included in the refinement: 0.1396
• Goodness-of-fit parameter for all reflections included in the refinement: 1.257
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No