Information card for entry 7710075

Structure parameters

• Formula: C39 H30 Cl4 N4 Pd S
• Calculated formula: C39 H30 Cl4 N4 Pd S
• Title of publication: Monothia [22]pentaphyrin(2.0.1.1.0): a core-modified isomer of sapphyrin
• Authors of publication: Sahoo, Sipra Sucharita; Sahoo, Sameeta; Panda, Pradeepta K.
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 7.9019 ± 0.0002 Å
• b: 22.3765 ± 0.0006 Å
• c: 9.7921 ± 0.0004 Å
• α: 90°
• β: 102.071 ± 0.003°
• γ: 90°
• Cell volume: 1693.13 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0548
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.1044
• Weighted residual factors for all reflections included in the refinement: 0.1124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No