Information card for entry 7000134

Structure parameters

• Common name: calix(4)phyrin (1)
• Formula: C40 H46 Fe N4 O
• Calculated formula: C40 H46 Fe N4 O
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)C1c2[nH]c(C(c3[nH]c(C(c4[nH]c(C(C9=NC=1C=C9)(C)C)cc4)(C)C)cc3)(C)C)cc2)[cH]1[cH]8[cH]7[cH]6[cH]51.O1CCCC1
• 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: 7.7327 ± 0.0015 Å
• b: 13.53 ± 0.003 Å
• c: 17.245 ± 0.003 Å
• α: 108.78 ± 0.03°
• β: 91.96 ± 0.03°
• γ: 91.09 ± 0.03°
• Cell volume: 1706.3 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0676
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1277
• Weighted residual factors for all reflections included in the refinement: 0.139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No