Information card for entry 7045054

Structure parameters

• Formula: C79 H67 N15 O9
• Calculated formula: C79 H67 N15 O9
• SMILES: [NH2+]=C(N)c1cc(C(=[NH2+])N)ccc1.n1ccccc1.O=C([O-])c1ccc(cc1)C1=c2[nH]c(=C(c3ccc(C(=O)[O-])cc3)c3nc(=C(c4ccc(C(=O)[O-])cc4)c4[nH]c(cc4)C(=c4nc1cc4)c1ccc(C(=O)[O-])cc1)cc3)cc2.[NH2+]=C(N)c1cc(C(=[NH2+])N)ccc1.n1ccccc1.n1ccccc1.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: 10.0854 ± 0.0002 Å
• b: 20.0861 ± 0.0005 Å
• c: 20.4927 ± 0.0005 Å
• α: 109.178 ± 0.002°
• β: 103.485 ± 0.002°
• γ: 103.585 ± 0.002°
• Cell volume: 3586.88 ± 0.17 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0652
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for all reflections: 0.1204
• Weighted residual factors for significantly intense reflections: 0.1124
• Weighted residual factors for all reflections included in the refinement: 0.1202
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9755
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No