Information card for entry 4501271

Structure parameters

• Chemical name: 1,3-adamantanedicarboxylic acid 1,7-phenanthroline complex
• Formula: C36 H32 N4 O4
• Calculated formula: C36 H32 N4 O4
• SMILES: O=C(O)C12CC3CC(C1)CC(C3)(C2)C(=O)O.n1cccc2ccc3ncccc3c12.n1cccc2ccc3ncccc3c12
• Title of publication: Co-Crystals of 1,3-Adamantanedicarboxylic Acid with N-Oxide and Aza Compounds
• Authors of publication: Manjare, Yogesh; Pedireddi, V. R.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 11
• Pages of publication: 5079
• a: 8.59 ± 0.03 Å
• b: 14.65 ± 0.04 Å
• c: 24.1 ± 0.07 Å
• α: 90°
• β: 97.88 ± 0.05°
• γ: 90°
• Cell volume: 3004 ± 16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.08
• Residual factor for significantly intense reflections: 0.0655
• Weighted residual factors for significantly intense reflections: 0.1712
• Weighted residual factors for all reflections included in the refinement: 0.1836
• Goodness-of-fit parameter for all reflections included in the refinement: 1.238
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No