Information card for entry 2021485

Structure parameters

• Chemical name: Bis(imidazole)(5,10,15,20-tetraphenylporphyrinato)manganese(III) chloride chloroform disolvate
• Formula: C52 H38 Cl7 Mn N8
• Calculated formula: C52 H38 Cl7 Mn N8
• SMILES: [Mn]123([n]4c5=C(c6ccccc6)c6n2c(cc6)C(=c2[n]1c(C(=c1n3c(=C(c4cc5)c3ccccc3)cc1)c1ccccc1)cc2)c1ccccc1)([n]1c[nH]cc1)[n]1c[nH]cc1.[Cl-].ClC(Cl)Cl.ClC(Cl)Cl
• 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: 11.3475 ± 0.0002 Å
• b: 14.2479 ± 0.0003 Å
• c: 16.4138 ± 0.0004 Å
• α: 92.51 ± 0.001°
• β: 99.529 ± 0.001°
• γ: 108.699 ± 0.001°
• Cell volume: 2465.63 ± 0.09 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: 0.0448
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.1095
• Weighted residual factors for all reflections included in the refinement: 0.1108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes