Information card for entry 4023212

Structure parameters

• Formula: C129 H109 Cl9 N8 Ni2 O4
• Calculated formula: C129 H109 Cl9 N8 Ni2 O4
• SMILES: c1(c2=C(c3ccc4C(=c5ccc6c7c8c(c(c9c(c1)[n]2[Ni](n89)(n34)[n]56)OC(=O)c1ccccc1)c(c1c7ccc(c1)C(C)(C)C)c1ccccc1)c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C)c1c2=C(c3ccc4C(=c5ccc6c7c8c(c(c9c(c1)[n]2[Ni](n89)(n34)[n]56)OC(=O)c1ccccc1)c(c1c7ccc(c1)C(C)(C)C)c1ccccc1)c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Nonaromatic Corroles: Regioselectivity of Electrophilic Substitution
• Authors of publication: Romain Ruppert; Christophe Jeandon; Henry J. Callot
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 694 - 700
• a: 13.64 ± 0.0007 Å
• b: 17.044 ± 0.0008 Å
• c: 25.384 ± 0.0016 Å
• α: 80.372 ± 0.002°
• β: 75.08 ± 0.002°
• γ: 77.676 ± 0.005°
• Cell volume: 5531.4 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2673
• Residual factor for significantly intense reflections: 0.1281
• Weighted residual factors for significantly intense reflections: 0.2947
• Weighted residual factors for all reflections included in the refinement: 0.3672
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No