Information card for entry 4117018

Structure parameters

• Formula: C60 H62 N4 O16
• Calculated formula: C60 H62 N4 O16
• SMILES: [nH]1c2=C(c3nc(=C(c4[nH]c(C(=c5nc(C(=c1cc2)c1c(O)cccc1O)cc5)c1c(O)cccc1O)cc4)c1c(O)cccc1O)cc3)c1c(O)cccc1O.CC(=O)OCC.CC(=O)OCC.CC(=O)OCC.CC(=O)OCC
• Title of publication: Hydrogen-Bonded Porphyrinic Solids: Supramolecular Networks of Octahydroxy Porphyrins
• Authors of publication: P. Bhyrappa; Scott R. Wilson; Kenneth S. Suslick
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1997
• Journal volume: 119
• Pages of publication: 8492 - 8502
• a: 13.736 ± 0.003 Å
• b: 14.032 ± 0.003 Å
• c: 17.029 ± 0.003 Å
• α: 93.77 ± 0.03°
• β: 110.92 ± 0.03°
• γ: 111.81 ± 0.03°
• Cell volume: 2770.9 ± 1.5 ų
• Cell temperature: 198 ± 2 K
• Ambient diffraction temperature: 198 ± 2 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: 0.0878
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for all reflections: 0.1518
• Weighted residual factors for significantly intense reflections: 0.1129
• Goodness-of-fit parameter for all reflections: 1.046
• Goodness-of-fit parameter for significantly intense reflections: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No