Information card for entry 7014921

Structure parameters

• Formula: C104 H100 Mn6 N6 O22
• Calculated formula: C104 H100 Mn6 N6 O22
• SMILES: [O]12[Mn]34([N](O[Mn]562(Oc2ccccc2C(=[N]6[O]2[Mn]671([N](=C(c1ccccc1[O]6[Mn]168([N](=C(c9c(O8)cccc9)c8ccccc8)[O]7[Mn]782([O]1[Mn]1([N]([O]6)=C(c2c(O1)cccc2)c1ccccc1)(O[N]8=C(c1c(cccc1)[O]57)c1ccccc1)[OH]C)OC(=O)C12CC5CC(C1)CC(C2)C5)[OH]C)c1ccccc1)O3)OC(=O)C12CC3CC(C1)CC(C2)C3)c1ccccc1)[OH]C)=C(c1c(O4)cccc1)c1ccccc1)[OH]C
• Title of publication: Hexametallic manganese clusters with bulky derivatised salicylaldoximes.
• Authors of publication: Kotzabasaki, Vasiliki; Inglis, Ross; Siczek, Milosz; Lis, Tadeusz; Brechin, Euan K.; Milios, Constantinos J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 8
• Pages of publication: 1693 - 1699
• a: 13.8863 ± 0.0004 Å
• b: 14.4013 ± 0.0004 Å
• c: 15.7519 ± 0.0005 Å
• α: 116.391 ± 0.001°
• β: 90.639 ± 0.002°
• γ: 117.465 ± 0.001°
• Cell volume: 2409.38 ± 0.13 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0962
• Residual factor for significantly intense reflections: 0.0678
• Weighted residual factors for all reflections: 0.1652
• Weighted residual factors for significantly intense reflections: 0.1322
• Weighted residual factors for all reflections included in the refinement: 0.1652
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No