Information card for entry 7224868

Structure parameters

• Formula: C61.5 H62 N6 O9.5
• Calculated formula: C56 H40 N6 O4
• SMILES: c1(C2=c3[nH]c(=C(c4ccc(O)cc4)c4nc(=C(c5ccc(O)cc5)c5[nH]c(C(=c6nc2cc6)c2ccc(O)cc2)cc5)cc4)cc3)ccc(O)cc1.n1ccc(/C=C/c2ccncc2)cc1
• Title of publication: Supramolecular organic frameworks (SOFs) of tetrakis(4-hydroxyphenyl)porphyrin with efficient guest inclusion
• Authors of publication: Roy, Sandipan; Titi, Hatem M.; Goldberg, Israel
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 19
• Pages of publication: 3372
• a: 32.937 ± 0.004 Å
• b: 6.2835 ± 0.0005 Å
• c: 29.547 ± 0.003 Å
• α: 90°
• β: 119.674 ± 0.004°
• γ: 90°
• Cell volume: 5313.1 ± 1 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1047
• Residual factor for significantly intense reflections: 0.0645
• Weighted residual factors for significantly intense reflections: 0.1667
• Weighted residual factors for all reflections included in the refinement: 0.1813
• Goodness-of-fit parameter for all reflections included in the refinement: 0.965
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No