Information card for entry 4503068

Structure parameters

• Common name: ethine methanol cocrystal
• Chemical name: ethine methanol cocrystal
• Formula: C3 H6 O
• Calculated formula: C3 H6 O
• SMILES: OC.C#C
• Title of publication: Cocrystallization with Acetylene: Molecular Complex with Methanol
• Authors of publication: Kirchner, Michael T.; Das, Dinabandhu; Boese, Roland
• Journal of publication: Crystal Growth & Design
• Year of publication: 2008
• Journal volume: 8
• Journal issue: 3
• Pages of publication: 763
• a: 4.565 ± 0.003 Å
• b: 7.314 ± 0.005 Å
• c: 13.165 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 439.6 ± 0.5 ų
• Cell temperature: 155 ± 2 K
• Ambient diffraction temperature: 155 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1974
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1151
• Weighted residual factors for all reflections included in the refinement: 0.1427
• Goodness-of-fit parameter for all reflections included in the refinement: 0.722
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No