Information card for entry 7063412

Structure parameters

• Common name: [Mn(O-Vanen)(H2O)NCS]2.4CH3CN
• Formula: C27 H32 Mn N5 O5 S
• Calculated formula: C27 H32 Mn N5 O5 S
• Title of publication: Exploring supramolecular architectures in Mn(iii) two-compartment o-vanhd Schiff base complexes: insights from apical aqua ligands and bond valence sum analysis
• Authors of publication: Narayanaswamy, Srinivasan; Bhargavi, G.; Rajasekharan, M. V.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2024
• Journal volume: 48
• Journal issue: 34
• Pages of publication: 15215 - 15226
• a: 11.2233 ± 0.0009 Å
• b: 11.4457 ± 0.0006 Å
• c: 13.8029 ± 0.0012 Å
• α: 111.594 ± 0.007°
• β: 113.52 ± 0.008°
• γ: 92.114 ± 0.005°
• Cell volume: 1476.2 ± 0.2 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1335
• Residual factor for significantly intense reflections: 0.0661
• Weighted residual factors for significantly intense reflections: 0.0787
• Weighted residual factors for all reflections included in the refinement: 0.1018
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No