Information card for entry 7045051

Structure parameters

• Formula: C77 H56 N12 Ni O8
• Calculated formula: C77 H56 N12 Ni O8
• SMILES: C(=[NH2+])(c1ccc(cc1)C(c1ccc(C(=[NH2+])N)cc1)(c1ccc(C(=[NH2+])N)cc1)c1ccc(C(=[NH2+])N)cc1)N.[n]12[Ni]34[n]5c6C(=c7ccc(=C(c1ccc2=C(c1ccc(C(=c5cc6)c2ccc(cc2)C(=O)[O-])n41)c1ccc(cc1)C(=O)[O-])c1ccc(cc1)C(=O)[O-])n37)c1ccc(cc1)C(=O)[O-]
• Title of publication: Supramolecular frameworks based on 5,10,15,20-tetra(4-carboxyphenyl)porphyrins.
• Authors of publication: Morshedi, Mahbod; Ward, Jas S.; Kruger, Paul E.; White, Nicholas G.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2018
• Journal volume: 47
• Journal issue: 3
• Pages of publication: 783 - 790
• a: 17.556 ± 0.003 Å
• b: 17.556 ± 0.003 Å
• c: 56.93 ± 0.011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 17547 ± 5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 79
• Hermann-Mauguin space group symbol: I 4
• Hall space group symbol: I 4
• Residual factor for all reflections: 0.0732
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0949
• Weighted residual factors for all reflections included in the refinement: 0.1106
• Goodness-of-fit parameter for all reflections included in the refinement: 0.973
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No