Information card for entry 2004963

Structure parameters

• Chemical name: 1,3-Adamantanediacetic acid
• Formula: C14 H20 O4
• Calculated formula: C14 H20 O4
• SMILES: OC(=O)CC12CC3(CC(C1)CC(C2)C3)CC(=O)O
• Title of publication: 1,3-Adamantanedicarboxylic Acid and 1,3-Adamantanediacetic Acid
• Authors of publication: Glidewell, C.; Ferguson, G.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 6
• Pages of publication: 1466 - 1470
• a: 23.677 ± 0.014 Å
• b: 7.739 ± 0.005 Å
• c: 14.73 ± 0.014 Å
• α: 90°
• β: 110.23 ± 0.05°
• γ: 90°
• Cell volume: 2533 ± 3 ų
• Cell temperature: 294 ± 1 K
• Ambient diffraction temperature: 294 ± 1 K
• Number of distinct elements: 3
• 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: 0.1517
• Residual factor for significantly intense reflections: 0.0654
• Weighted residual factors for all reflections: 0.186
• Weighted residual factors for significantly intense reflections: 0.1641
• Goodness-of-fit parameter for all reflections: 0.967
• Goodness-of-fit parameter for significantly intense reflections: 1.327
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No