Information card for entry 7714759

Structure parameters

• Formula: C74 H46 Cl2 F6 Mn N8 O2 P2 Sb
• Calculated formula: C74 H46 Cl2 F6 Mn N8 O2 P2 Sb
• SMILES: [Sb](F)(F)([F-])(F)(F)F.[Mn]123([O]=P(c4ccccc4)(c4ccccc4)c4ccccc4)([O]=P(c4ccccc4)(c4ccccc4)c4ccccc4)[n]4c5N=c6n3c(=Nc3[n]2c(=Nc2n1c(N=c4c1c5cccc1)c1ccccc21)c1ccccc31)c1ccccc61.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: 9.3814 ± 0.0004 Å
• b: 11.7093 ± 0.0005 Å
• c: 15.1727 ± 0.0007 Å
• α: 77.135 ± 0.004°
• β: 81.131 ± 0.004°
• γ: 89.347 ± 0.004°
• Cell volume: 1604.99 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 9
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0805
• Residual factor for significantly intense reflections: 0.0766
• Weighted residual factors for significantly intense reflections: 0.1962
• Weighted residual factors for all reflections included in the refinement: 0.1998
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No