Information card for entry 2021487

Structure parameters

• Chemical name: Chlorido(pyridine)(5,10,15,20-tetraphenylporphryinato)manganese(III) pyridine disolvate
• Formula: C59 H43 Cl Mn N7
• Calculated formula: C59 H43 Cl Mn N7
• SMILES: [Mn]123(Cl)(n4c5=C(c6[n]2c(=C(c2ccccc2)c2n3c(C(=c3[n]1c(cc3)C(=c4cc5)c1ccccc1)c1ccccc1)cc2)cc6)c1ccccc1)[n]1ccccc1.n1ccccc1.n1ccccc1
• Title of publication: Crystallographic identification of a series of manganese porphyrin complexes with nitrogenous bases
• Authors of publication: Lahanas, Nicole; Kucheryavy, Pavel; Lalancette, Roger A.; Lockard, Jenny V.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 3
• a: 11.0499 ± 0.0001 Å
• b: 12.1051 ± 0.0001 Å
• c: 18.5362 ± 0.0002 Å
• α: 90.177 ± 0.001°
• β: 90.324 ± 0.001°
• γ: 110.537 ± 0.001°
• Cell volume: 2321.76 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0292
• Residual factor for significantly intense reflections: 0.0283
• Weighted residual factors for significantly intense reflections: 0.0768
• Weighted residual factors for all reflections included in the refinement: 0.0773
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes