Information card for entry 7230071

Structure parameters

• Formula: C21 H26 Mn N5 O3 S
• Calculated formula: C21 H26 Mn N5 O3 S
• SMILES: [Mn]123(N=N#N)(Oc4ccccc4C=[N]1CC(C)(C)C[N]2=Cc1ccccc1O3)[O]=S(C)C
• Title of publication: Methylene spacer regulated variation in conformation of tetradentate N2O2 donor Schiff bases trapped in manganese(iii) complexes
• Authors of publication: Sarkar, Nandita; Drew, Michael G. B.; Harms, Klaus; Bauzá, Antonio; Frontera, Antonio; Chattopadhyay, Shouvik
• Journal of publication: CrystEngComm
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 8
• Pages of publication: 1077
• a: 9.867 ± 0.0003 Å
• b: 12.1265 ± 0.0005 Å
• c: 18.8346 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2253.6 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0828
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.08
• Weighted residual factors for all reflections included in the refinement: 0.088
• Goodness-of-fit parameter for all reflections included in the refinement: 0.949
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No