Information card for entry 7000135

Structure parameters

• Common name: Calix(4)phyrine (2)
• Formula: C46 H42 Cl6 Fe2 N4
• Calculated formula: C46 H42 Cl6 Fe2 N4
• Title of publication: Calix[4]phyrin based redox architectures: towards new molecular tools for electrochemical sensing.
• Authors of publication: Bucher, Christophe; Devillers, Charles H.; Moutet, Jean-Claude; Pécaut, Jacques; Royal, Guy; Saint-Aman, Eric; Thomas, Fabrice
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2005
• Journal issue: 22
• Pages of publication: 3620 - 3631
• a: 12.671 ± 0.003 Å
• b: 11.944 ± 0.002 Å
• c: 15.545 ± 0.003 Å
• α: 90°
• β: 112.22 ± 0.03°
• γ: 90°
• Cell volume: 2177.9 ± 0.9 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0525
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1063
• Weighted residual factors for all reflections included in the refinement: 0.1141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No