Information card for entry 4305571

Structure parameters

• Formula: C62 H62 Cr Mn2 N16 O12
• Calculated formula: C62 H62 Cr Mn2 N16 O12
• SMILES: [C@@]12(C[N]34C[C@]([C@H]5[N]6([C@@H]1c1[n](cccc1)[Mn]46([n]1c5cccc1)([n]1c(C3)cccc1)[N]#C[Cr](C#[N][Mn]1345[n]6c([C@H]7[C@]8(C[N]5(C[C@@]([C@H]([N]37C)c3[n]1cccc3)(C8(O)O)C(=O)OC)Cc1[n]4cccc1)C(=O)OC)cccc6)(C#N)(C#N)(C#N)C#N)C)(C2(O)O)C(=O)OC)C(=O)OC
• Title of publication: Trinuclear {M1}CN{M2}2 Complexes (M1= CrIII, FeIII, CoIII; M2= CuII, NiII, MnII). Are Single Molecule Magnets Predictable?
• Authors of publication: Mihail Atanasov; Christoph Busche; Peter Comba; Fadi El Hallak; Bodo Martin; Gopalan Rajaraman; Joris van Slageren; Hubert Wadepohl
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 8112 - 8125
• a: 11.2504 ± 0.0015 Å
• b: 12.6356 ± 0.0018 Å
• c: 13.869 ± 0.0019 Å
• α: 80.35 ± 0.003°
• β: 73.884 ± 0.003°
• γ: 66.791 ± 0.003°
• Cell volume: 1737 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0851
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.1507
• Weighted residual factors for all reflections included in the refinement: 0.1621
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No