Information card for entry 4501151

Structure parameters

• Formula: C69.5 H49 Cu2.5 N9.5 O1.5
• Calculated formula: C69.526 H48.104 Cu2.5 N10.5 O3.526
• 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: 15.5766 ± 0.0014 Å
• b: 27.39 ± 0.003 Å
• c: 13.5697 ± 0.0012 Å
• α: 90°
• β: 96.227 ± 0.003°
• γ: 90°
• Cell volume: 5755.3 ± 1 ų
• Cell temperature: 90 ± 0.1 K
• Ambient diffraction temperature: 90 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0816
• Residual factor for significantly intense reflections: 0.0733
• Weighted residual factors for significantly intense reflections: 0.1944
• Weighted residual factors for all reflections included in the refinement: 0.2011
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No