Information card for entry 1508056

Structure parameters

• Formula: C36 H72 Mn2 N4 Na2 O
• Calculated formula: C36 H72 Mn2 N4 Na2 O
• SMILES: [Mn]([O]12[Mn]([N]34C(C)(C)CCCC4(C)C)[N]45C(C)(C)CCCC5(C)C)([N]5([Na]13)C(C)(C)CCCC5(C)C)[N]1([Na]24)C(C)(C)CCCC1(C)C
• Title of publication: Cleave and capture chemistry illustrated through bimetallic-induced fragmentation of tetrahydrofuran.
• Authors of publication: Mulvey, Robert E.; Blair, Victoria L.; Clegg, William; Kennedy, Alan R.; Klett, Jan; Russo, Luca
• Journal of publication: Nature chemistry
• Year of publication: 2010
• Journal volume: 2
• Journal issue: 7
• Pages of publication: 588 - 591
• a: 11.985 ± 0.002 Å
• b: 11.542 ± 0.002 Å
• c: 15.364 ± 0.003 Å
• α: 90°
• β: 107.15 ± 0.03°
• γ: 90°
• Cell volume: 2030.8 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0496
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0708
• Weighted residual factors for all reflections included in the refinement: 0.0788
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No