Information card for entry 2242465

Structure parameters

• Chemical name: Octane-1,8-diaminium 4,4'-(diazene-1,2-diyl)dibenzoate monohydrate
• Formula: C22 H32 N4 O5
• Calculated formula: C22 H32 N4 O5
• SMILES: C(CCCCCCC[NH3+])[NH3+].C(=O)(c1ccc(cc1)/N=N/c1ccc(cc1)C(=O)[O-])[O-].O
• Title of publication: Crystal structure of octane-1,8-diaminium 4,4'-(diazene-1,2-diyl)dibenzoate monohydrate
• Authors of publication: Elkin, Igor; Maris, Thierry; Christopherson, Jan-Constantin; Borchers, Tristan H.; Barrett, Christopher J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 5
• Pages of publication: 724 - 727
• a: 8.3604 ± 0.0001 Å
• b: 11.41 ± 0.0002 Å
• c: 12.4661 ± 0.0002 Å
• α: 83.001 ± 0.001°
• β: 83.364 ± 0.001°
• γ: 73.973 ± 0.001°
• Cell volume: 1130.24 ± 0.03 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0376
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections included in the refinement: 0.0959
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes