Information card for entry 2209985

Structure parameters

• Chemical name: Dicyclohexylamine hydrogen peroxide hemisolvate
• Formula: C12 H24 N O
• Calculated formula: C12 H24 N O
• SMILES: C1CCC(CC1)NC1CCCCC1.OO
• Title of publication: Dicyclohexylamine hydrogen peroxide hemisolvate
• Authors of publication: Churakov, Andrei V.; Chetina, Olga V.; Howard, Judith A. K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 8
• Pages of publication: o3503 - o3505
• a: 5.2113 ± 0.0002 Å
• b: 10.2567 ± 0.0004 Å
• c: 11.4044 ± 0.0005 Å
• α: 84.034 ± 0.001°
• β: 80.011 ± 0.001°
• γ: 79.4 ± 0.001°
• Cell volume: 588.45 ± 0.04 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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: 0.0561
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1203
• Weighted residual factors for all reflections included in the refinement: 0.1296
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes