Information card for entry 4501150

Structure parameters

• Formula: C128 H72 Cl4 Cu4 N16 O
• Calculated formula: C128 H72 Cl4 Cu4 N16 O0.5
• 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: 88.779 ± 0.012 Å
• b: 8.234 ± 0.0011 Å
• c: 27.418 ± 0.004 Å
• α: 90°
• β: 102.617 ± 0.001°
• γ: 90°
• Cell volume: 19559 ± 5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0902
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1192
• Weighted residual factors for all reflections included in the refinement: 0.139
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.7749 Å
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No