Information card for entry 4102148

Structure parameters

• Formula: C46 H90 Cl4 N6 O2 Re
• Calculated formula: C42 H90 Cl4 N6 O2 Re
• SMILES: C(CCC)[N+](CCCC)(CCCC)CCCC.O=C(C)N(C)C.[Re](C#N)(C#N)(Cl)(Cl)(Cl)Cl.C(CCC)[N+](CCCC)(CCCC)CCCC.O=C(C)N(C)C
• Title of publication: [ReCl4(CN)2]2-: A High Magnetic Anisotropy Building Unit Giving Rise to the Single-Chain Magnets (DMF)4MReCl4(CN)2 (M = Mn, Fe, Co, Ni)
• Authors of publication: T. David Harris; Miriam V. Bennett; Rodolphe Clérac; Jeffrey R. Long
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 3980 - 3988
• a: 10.5629 ± 0.0008 Å
• b: 11.9119 ± 0.0009 Å
• c: 12.1271 ± 0.0009 Å
• α: 64.813 ± 0.001°
• β: 75.015 ± 0.001°
• γ: 82.151 ± 0.001°
• Cell volume: 1333.24 ± 0.17 ų
• Cell temperature: 139 K
• Ambient diffraction temperature: 139 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: 0.0338
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for all reflections: 0.0859
• Weighted residual factors for significantly intense reflections: 0.0857
• Goodness-of-fit parameter for all reflections: 1.045
• Goodness-of-fit parameter for significantly intense reflections: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No