Information card for entry 7704186

Structure parameters

• Formula: C47 H46 Cl2 Mn N O4 P2
• Calculated formula: C46 H44 Mn N O4 P2
• SMILES: [Mn]1([P](c2ccccc2)(c2ccccc2)Cc2cc(cc(c2O1)C)C)([P](c1ccccc1)(c1ccccc1)Cc1cc(cc(c1O)C)C)([N]#CC)(C#[O])C#[O]
• Title of publication: A hemilabile manganese(I)-phenol complex and its coordination induced O-H bond weakening.
• Authors of publication: Kadassery, Karthika J.; Crawley, Matthew R.; MacMillan, Samantha N.; Lacy, David C.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 45
• Pages of publication: 16217 - 16225
• a: 17.6945 ± 0.0003 Å
• b: 12.1223 ± 0.0001 Å
• c: 20.1275 ± 0.0003 Å
• α: 90°
• β: 95.436 ± 0.001°
• γ: 90°
• Cell volume: 4297.89 ± 0.1 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0401
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.1054
• Weighted residual factors for all reflections included in the refinement: 0.1068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No