Information card for entry 4501149

Structure parameters

• Formula: C32.5 H20 N4 O0.5
• Calculated formula: C32.5 H20 N4 O0.5
• SMILES: n1c2cc3c(cc2nc2c1c1c(nccc1)c1ncccc21)C1c2ccccc2C3c2ccccc12.OC
• Title of publication: Molecular Scaffolding of Prussian Blue Analogues Using a Phenanthroline-Extended Triptycene Ligand
• Authors of publication: Roy, Xavier; Chong, Jonathan H.; Patrick, Brian O.; MacLachlan, Mark J.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 10
• Pages of publication: 4551
• a: 8.0111 ± 0.0006 Å
• b: 30.61 ± 0.003 Å
• c: 18.4518 ± 0.0018 Å
• α: 90°
• β: 97.264 ± 0.004°
• γ: 90°
• Cell volume: 4488.4 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1438
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.0915
• Weighted residual factors for all reflections included in the refinement: 0.1182
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No