Information card for entry 7721175

Structure parameters

• Formula: C81 H104 Mn N6 S7
• Calculated formula: C81 H104 Mn N6 S7
• Title of publication: Isolation of a Trigonal Bipyramidal Mn(II) Diradical Complex with an Intermediate Spin State (S = 3/2)
• Authors of publication: Das, Sujit; Schwarz, Björn; Mondal, Kartik Chandra
• Journal of publication: Dalton Transactions
• Year of publication: 2026
• a: 15.8722 ± 0.0011 Å
• b: 24.3069 ± 0.0017 Å
• c: 22.5699 ± 0.0016 Å
• α: 90°
• β: 92.691 ± 0.002°
• γ: 90°
• Cell volume: 8698 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0779
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1203
• Weighted residual factors for all reflections included in the refinement: 0.1425
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No