Information card for entry 7061060

Structure parameters

• Formula: C16 H16 Mn N4 O3 P S2
• Calculated formula: C16 H16 Mn N4 O3 P S2
• SMILES: [Mn]1([P]34CN5CN(C4)CN(C3)C5)(Sc3[n]1c1ccccc1s3)(C#[O])(C#[O])C#[O]
• Title of publication: Mononuclear Mn complexes featuring N,S-/N,N-donor and 1,3,5-triaza-7-phosphaadamantane ligands: synthesis and electrocatalytic properties
• Authors of publication: Kaim, Vishakha; Kaur-Ghumaan, Sandeep
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 43
• Pages of publication: 20272 - 20279
• a: 10.0708 ± 0.0007 Å
• b: 11.9149 ± 0.0008 Å
• c: 15.6475 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1877.6 ± 0.2 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 7
• 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: 0.0536
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1255
• Weighted residual factors for all reflections included in the refinement: 0.1276
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No