Information card for entry 2217656

Structure parameters

• Chemical name: (2,3,5,10,12,13,15,20-Octaaphenylporphinato)copper(II) 1,1,2,2-tetrachloroethane solvate
• Formula: C70 H46 Cl4 Cu N4
• Calculated formula: C70 H46 Cl4 Cu N4
• SMILES: C12=C(C3=CC=C4C(=C5C(=C(C6C(=C7C=CC8=C(C(C(=C1c1ccccc1)c1ccccc1)=[N]2[Cu](N78)([N]5=6)N34)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.C(C(Cl)Cl)(Cl)Cl
• Title of publication: (2,3,5,10,12,13,15,20-Octaphenylporphinato)copper(II) 1,1,2,2-tetrachloroethane solvate
• Authors of publication: Puttaiah Bhyrappa; Karuppaiah Karunanithi; Babu Varghese
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 2
• Pages of publication: m330 - m331
• a: 18.8891 ± 0.0005 Å
• b: 12.28 ± 0.0004 Å
• c: 24.5323 ± 0.0007 Å
• α: 90°
• β: 106.239 ± 0.001°
• γ: 90°
• Cell volume: 5463.4 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0882
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1
• Weighted residual factors for all reflections included in the refinement: 0.1185
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes