Information card for entry 4302952

Structure parameters

• Formula: C68 H44 B2 Cl6 N6 O
• Calculated formula: C68 H44 B2 Cl6 N6 O
• SMILES: O([B]12n3c4C(=c5[n]2c(C(=c2n1c(cc2)=C(c3cc4)c1ccccc1)c1ccccc1)cc5)c1ccccc1)[B]12n3c4ccc3C(=c3[n]1c(cc3)C(=c1n2c(cc1)=C4c1ccccc1)c1ccccc1)c1ccccc1.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Axial Ligand Exchange Reactions of meso-Aryl Subporphyrins-Axially Fluoro-Substituted Subporphyrin and a μ-Oxo Dimer and Trimer of Subporphyrins
• Authors of publication: Soji Shimizu; Atsushi Matsuda; Nagao Kobayashi
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 7885 - 7890
• a: 18.966 ± 0.005 Å
• b: 12.408 ± 0.003 Å
• c: 26.138 ± 0.006 Å
• α: 90 ± 0.0008°
• β: 110.089 ± 0.001°
• γ: 90 ± 0.0008°
• Cell volume: 5777 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1628
• Residual factor for significantly intense reflections: 0.0755
• Weighted residual factors for significantly intense reflections: 0.1807
• Weighted residual factors for all reflections included in the refinement: 0.2319
• Goodness-of-fit parameter for all reflections included in the refinement: 0.959
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No