Information card for entry 7107879

Structure parameters

• Formula: C105 H112 Cl2 N4 O23
• Calculated formula: C96 H64 Cl2 N4 O8
• SMILES: [Cl-].[Cl-].OC(=O)c1ccc(C2=c3[nH]c(=C(c4[nH+]c(=C(c5[nH]c(C(=c6[nH+]c2c(c6c2ccccc2)c2ccccc2)c2ccc(cc2)C(=O)O)c(c5c2ccccc2)c2ccccc2)c2ccc(cc2)C(=O)O)c(c4c2ccccc2)c2ccccc2)c2ccc(cc2)C(=O)O)c(c3c2ccccc2)c2ccccc2)cc1
• 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: 15.306 ± 0.005 Å
• b: 15.402 ± 0.005 Å
• c: 19.612 ± 0.007 Å
• α: 81.772 ± 0.005°
• β: 74.657 ± 0.005°
• γ: 89.895 ± 0.005°
• Cell volume: 4410 ± 3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1161
• Residual factor for significantly intense reflections: 0.0698
• Weighted residual factors for significantly intense reflections: 0.1838
• Weighted residual factors for all reflections included in the refinement: 0.2023
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No