Information card for entry 7708742

Structure parameters

• Chemical name: [Mn(NTB)Cl][Mn(NTB)l]Cl
• Formula: C48 H41 Cl3 Mn2 N14
• Calculated formula: C48 H41 Cl3 Mn2 N14
• SMILES: [Mn]123(Cl)[n]4c5ccccc5[nH]c4C[N]1(Cc1[n]2c2c([nH]1)cccc2)Cc1[n]3c2c([nH]1)cccc2.[Mn]123(Cl)[n]4c5ccccc5[nH]c4C[N]1(Cc1[nH]c4c([n]21)cccc4)Cc1n3c2ccccc2n1.[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: 14.3155 ± 0.0009 Å
• b: 24.0664 ± 0.0016 Å
• c: 17.2437 ± 0.0009 Å
• α: 90°
• β: 90.522 ± 0.002°
• γ: 90°
• Cell volume: 5940.6 ± 0.6 ų
• Cell temperature: 273.15 K
• Ambient diffraction temperature: 273.15 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.123
• Residual factor for significantly intense reflections: 0.0668
• Weighted residual factors for significantly intense reflections: 0.1852
• Weighted residual factors for all reflections included in the refinement: 0.2104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No