Information card for entry 7045052

Structure parameters

• Formula: C64 H52 N12 Ni O10
• Calculated formula: C64 H52 N12 Ni O10
• SMILES: C(=O)(c1ccc(C2=c3n4[Ni]56[n]7c2ccc7=C(c2ccc(C(=c7ccc(C(=c4cc3)c3ccc(cc3)C(=O)[O-])[n]67)c3ccc(C(=O)[O-])cc3)n52)c2ccc(cc2)C(=O)[O-])cc1)[O-].C(=[NH2+])(c1cc(C(=[NH2+])N)ccc1)N.O.C(=[NH2+])(c1cc(C(=[NH2+])N)ccc1)N.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: 10.8699 ± 0.0001 Å
• b: 24.1347 ± 0.0002 Å
• c: 24.7076 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6481.84 ± 0.1 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 52
• Hermann-Mauguin space group symbol: P n n a
• Hall space group symbol: -P 2a 2bc
• Residual factor for all reflections: 0.0762
• Residual factor for significantly intense reflections: 0.0718
• Weighted residual factors for all reflections: 0.2099
• Weighted residual factors for significantly intense reflections: 0.2069
• Weighted residual factors for all reflections included in the refinement: 0.2099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No