Information card for entry 4319096

Structure parameters

• Common name: tetra(4-methoxycarbonylphenyl)tetracyclohexanoporphyrin
• Formula: C88 H112 Cl2 N4 O12
• Calculated formula: C88 H112 Cl2 N4 O12
• SMILES: c12=C(c3[nH+]c(=C(c4c5c(c(C(=c6c7c(c([nH+]6)C(=c(c6c1CCCC6)[nH]2)c1ccc(cc1)C(=O)OC)CCCC7)c1ccc(cc1)C(=O)OC)[nH]4)CCCC5)c1ccc(cc1)C(=O)OC)c1c3CCCC1)c1ccc(cc1)C(=O)OC.[Cl-].O(C(C)(C)C)C.[Cl-].O(C(C)(C)C)C.O(C(C)(C)C)C.O(C(C)(C)C)C
• Title of publication: Influence of Nonplanarity and Extended Conjugation on Porphyrin Basicity
• Authors of publication: Olga S. Finikova; Andrei V. Cheprakov; Patrick J. Carroll; Sergio Dalosto; Sergei A. Vinogradov
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 6944 - 6946
• a: 19.5732 ± 0.0004 Å
• b: 19.5732 ± 0.0004 Å
• c: 10.8225 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4146.21 ± 0.14 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 114
• Hermann-Mauguin space group symbol: P -4 21 c
• Hall space group symbol: P -4 2n
• Residual factor for all reflections: 0.0699
• Residual factor for significantly intense reflections: 0.0659
• Weighted residual factors for all reflections: 0.1526
• Weighted residual factors for significantly intense reflections: 0.1503
• Goodness-of-fit parameter for all reflections: 1.168
• Goodness-of-fit parameter for significantly intense reflections: 1.179
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No