Information card for entry 7708743

Structure parameters

• Chemical name: [Mn(Me3NTB)Cl]Cl
• Formula: C27 H27 Cl2 Mn N7
• Calculated formula: C27 H27 Cl2 Mn N7
• SMILES: [Mn]123(Cl)[n]4c(n(c5ccccc45)C)C[N]1(Cc1[n]2c2ccccc2n1C)Cc1n(C)c2c([n]31)cccc2.[Cl-]
• Title of publication: Design, synthesis, structural, spectral, and redox properties and phenoxazinone synthase activity of tripodal pentacoordinate Mn(ii) complexes with impressive turnover numbers
• Authors of publication: Kumbhakar, Sadananda; Giri, Bishnubasu; Muley, Arabinda; Karumban, Kalai Selvan; Maji, Somnath
• Journal of publication: Dalton Transactions
• Year of publication: 2021
• a: 14.6833 ± 0.0019 Å
• b: 15.3453 ± 0.0018 Å
• c: 16.604 ± 0.002 Å
• α: 84.817 ± 0.004°
• β: 64.107 ± 0.004°
• γ: 62.525 ± 0.004°
• Cell volume: 2956.9 ± 0.7 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273.15 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: 0.0979
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.165
• Weighted residual factors for all reflections included in the refinement: 0.1858
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No