Information card for entry 2243384

Structure parameters

• Common name: 1,3-Diethynyladamantane
• Formula: C14 H16
• Calculated formula: C14 H16
• SMILES: C(#C)C12CC3(C#C)CC(C1)CC(C2)C3
• Title of publication: Crystal structure and Hirshfeld surface analysis of 1,3-diethynyladamantane
• Authors of publication: Domasevitch, Kostiantyn V.; Degtyarenko, Anna S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 6
• Pages of publication: 807 - 810
• a: 11.3214 ± 0.0009 Å
• b: 6.7426 ± 0.0006 Å
• c: 14.9478 ± 0.0012 Å
• α: 90°
• β: 107.234 ± 0.009°
• γ: 90°
• Cell volume: 1089.82 ± 0.17 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 2
• 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: 0.0577
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1197
• Weighted residual factors for all reflections included in the refinement: 0.1243
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes