Information card for entry 7110832

Structure parameters

• Formula: C34 H54 As2 Mn2 N4
• Calculated formula: C34 H54 As2 Mn2 N4
• SMILES: [As]12[N]3([As]4[N]5([Mn]6789([N]1([Mn]1%10%11%1235[cH]3[cH]%12[cH]%11[cH]%10[cH]13)C1CCCCC1)([N]24C1CCCCC1)[cH]1[cH]6[cH]7[cH]8[cH]91)C1CCCCC1)C1CCCCC1
• Title of publication: The paramagnetic, heterometallic manganese cubanes [{E2(NCy)4}(MnCp)2] (Cy = C6H11, Cp = C5H5, E = As, Sb)
• Authors of publication: Bashall, Alan; McPartlin, Mary; Beswick, Michael A.; Kidd, Sara J.; Palmer, Julie S.; Raithby, Paul R.; Rawson, Jeremy M.; Wright, Dominic S.; Ehlenberg, Helmut
• Journal of publication: Chemical Communications
• Year of publication: 2000
• Journal issue: 9
• Pages of publication: 749
• a: 10.336 ± 0.002 Å
• b: 17.095 ± 0.006 Å
• c: 20.506 ± 0.005 Å
• α: 90°
• β: 103.99 ± 0.02°
• γ: 90°
• Cell volume: 3515.8 ± 1.7 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.1015
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.117
• Weighted residual factors for all reflections included in the refinement: 0.1559
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No