Information card for entry 1508058

Structure parameters

• Formula: C52.4 H108 Mn2 N8 Na2
• Calculated formula: C52.4 H108 Mn2 N8 Na2
• SMILES: C1(C)(C)CCCC(C)(C)N1[Mn](/C=C/C=C/[Mn](N1C(CCCC1(C)C)(C)C)N1C(C)(C)CCCC1(C)C)N1C(C)(C)CCCC1(C)C.[Na]1[N](CC[N]1(C)C)(C)C.[Na]1[N](CC[N]1(C)C)(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: 8.2875 ± 0.0003 Å
• b: 21.6756 ± 0.0009 Å
• c: 16.5068 ± 0.0007 Å
• α: 90°
• β: 90.465 ± 0.004°
• γ: 90°
• Cell volume: 2965.1 ± 0.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• 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: 0.0882
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1318
• Weighted residual factors for all reflections included in the refinement: 0.1424
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No