Information card for entry 7000136

Structure parameters

• Common name: calix(4)phyrin (4)
• Formula: C48 H48 Fe2 N4 O Zn
• Calculated formula: C48 H48 Fe2 N4 O Zn
• SMILES: c12C(c3ccc4=C(c5ccc6C(c7ccc8C(=c(cc1)[n]2[Zn](n78)([O](CC)CC)(n56)[n]34)[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82)(C)C)[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82)(C)C
• 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: 10.7004 ± 0.0015 Å
• b: 10.7004 ± 0.0015 Å
• c: 34.398 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3938.5 ± 1.1 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.0342
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0719
• Weighted residual factors for all reflections included in the refinement: 0.0727
• Goodness-of-fit parameter for all reflections included in the refinement: 1.162
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No