Information card for entry 2004962

Structure parameters

• Chemical name: 1,3-adamantanedicarboxylic acid
• Formula: C12 H16 O4
• Calculated formula: C12 H15.806 O4
• SMILES: OC(=O)[C@]12C[C@@H]3C[C@H](C1)C[C@](C2)(C3)C(=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: 6.7341 ± 0.0006 Å
• b: 19.76 ± 0.002 Å
• c: 8.1797 ± 0.0015 Å
• α: 90°
• β: 102.085 ± 0.009°
• γ: 90°
• Cell volume: 1064.3 ± 0.2 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: 0.1444
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for all reflections: 0.1458
• Weighted residual factors for significantly intense reflections: 0.1233
• Goodness-of-fit parameter for all reflections: 0.863
• Goodness-of-fit parameter for significantly intense reflections: 1.186
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No