Information card for entry 7714756

Structure parameters

• Formula: C84 H52 Cl4 Mn2 N20 O
• Calculated formula: C84 H52 Cl4 Mn2 N20 O
• SMILES: [Mn]123(O[Mn]456([n]7c8N=c9n6c(=Nc6[n]5c(=Nc5n4c(N=c7c4c8cccc4)c4c5cccc4)c4ccccc64)c4ccccc94)[n]4cn(cc4)C)(n4c5=Nc6[n]3c(=Nc3n2c(N=c2[n]1c(N=c4c1c5cccc1)c1c2cccc1)c1ccccc31)c1ccccc61)[n]1cn(cc1)C.Clc1ccccc1Cl.Clc1ccccc1Cl
• Title of publication: Tuning the visible colour of octahedral manganese(III) phthalocyanines <i>via</i> axial ligand exchange.
• Authors of publication: McKearney, Declan; MacDonald, Kyle; Kim, Min Suk; Williams, Vance E.; Leznoff, Daniel B.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 3
• Pages of publication: 938 - 948
• a: 10.2034 ± 0.0003 Å
• b: 13.0541 ± 0.0004 Å
• c: 13.5633 ± 0.0004 Å
• α: 91.015 ± 0.002°
• β: 109.836 ± 0.002°
• γ: 91.205 ± 0.002°
• Cell volume: 1698.42 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.035
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0933
• Weighted residual factors for all reflections included in the refinement: 0.0947
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No