Information card for entry 1572958

Structure parameters

• Formula: C6 H26 Cl2 Mn N6 O
• Calculated formula: C6 H26 Cl2 Mn N6 O
• SMILES: C1C[NH2][Mn]23([NH2]1)([NH2]CC[NH2]3)[NH2]CC[NH2]2.O.[Cl-].[Cl-]
• Title of publication: Performance of Quantum Chemistry Methods for Benchmark Set of Spin–State Energetics Derived from Experimental Data of 17 Transition Metal Complexes (SSE17)
• Authors of publication: Radoń, Mariusz; Drabik, Gabriela; Hodorowicz, Maciej; Szklarzewicz, Janusz
• Journal of publication: Chemical Science
• Year of publication: 2024
• a: 11.9372 ± 0.0002 Å
• b: 14.3092 ± 0.0002 Å
• c: 8.8637 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1514.02 ± 0.04 ų
• Cell temperature: 250 ± 2 K
• Ambient diffraction temperature: 250 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0303
• Residual factor for significantly intense reflections: 0.0238
• Weighted residual factors for significantly intense reflections: 0.0632
• Weighted residual factors for all reflections included in the refinement: 0.0658
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No