Information card for entry 7107880

Structure parameters

• Formula: C146 H172 Cl2 N4 O24
• Calculated formula: C100 H60 Cl2 N4 O16
• SMILES: c1(c2=C(c3[nH+]c(=C(c4[nH]c(C(=c5c(c(c([nH+]5)C(=c([nH]2)c1c1ccccc1)c1cc(cc(c1)C(=O)O)C(=O)O)c1ccccc1)c1ccccc1)c1cc(cc(c1)C(=O)O)C(=O)O)c(c4c1ccccc1)c1ccccc1)c1cc(cc(c1)C(=O)O)C(=O)O)c(c3c1ccccc1)c1ccccc1)c1cc(cc(c1)C(=O)O)C(=O)O)c1ccccc1.[Cl-].[Cl-]
• Title of publication: Porphyrin nanochannels reinforced by hydrogen bonding
• Authors of publication: Tomoya Ishizuka; Muniappan Sankar; Yusuke Yamada; Shunichi Fukuzumi; Takahiko Kojima
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 6481
• a: 36.043 ± 0.011 Å
• b: 18.849 ± 0.006 Å
• c: 20.929 ± 0.007 Å
• α: 90°
• β: 115.756 ± 0.004°
• γ: 90°
• Cell volume: 12806 ± 7 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.11
• Residual factor for significantly intense reflections: 0.0757
• Weighted residual factors for significantly intense reflections: 0.2041
• Weighted residual factors for all reflections included in the refinement: 0.2215
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No