Information card for entry 4505914

Structure parameters

• Chemical name: 4,13-diaza-18-crown-6
• Formula: C12 H26 N2 O4
• Calculated formula: C12 H26 N2 O4
• SMILES: C1CNCCOCCOCCNCCOCCO1
• Title of publication: Solid-State Dilution of Dihydroxybenzophenones with 4,13-Diaza-18-crown-6 for Photocrystallographic Studies
• Authors of publication: Cole, Jacqueline M.; Waddell, Paul G.; Jayatilaka, Dylan
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 5
• Pages of publication: 2277
• a: 8.879 ± 0.007 Å
• b: 8.56 ± 0.006 Å
• c: 10.304 ± 0.008 Å
• α: 90°
• β: 109.644 ± 0.011°
• γ: 90°
• Cell volume: 737.6 ± 1 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0799
• Residual factor for significantly intense reflections: 0.0717
• Weighted residual factors for all reflections included in the refinement: 0.1995
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No