Information card for entry 7017408

Structure parameters

• Common name: (Fe(2,2'-bipy)3)(HCTMCP)
• Chemical name: [Fe(2,2'-bipy)3](HCTMCP)
• Formula: C42 H24 Fe N12
• Calculated formula: C42 H24 Fe N12
• SMILES: c1cccc2[n]1[Fe]13([n]4c(cccc4)c4cccc[n]14)([n]1ccccc21)[n]1ccccc1c1cccc[n]31.C1(C(C1=C(C#N)C#N)=C(C#N)C#N)=C(C#N)C#N
• Title of publication: Complexes of a hexa-nitrile dianion with neutral, chelating co-ligands: Self-assembly, structure and magnetism.
• Authors of publication: Kutasi, Anna M.; Turner, David R.; Moubaraki, Boujemaa; Batten, Stuart R.; Murray, Keith S.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 45
• Pages of publication: 12358 - 12367
• a: 12.9204 ± 0.0001 Å
• b: 12.9204 ± 0.0001 Å
• c: 17.7791 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2570.35 ± 0.04 ų
• Cell temperature: 123 ± 1 K
• Ambient diffraction temperature: 123 ± 1 K
• Number of distinct elements: 4
• Space group number: 154
• Hermann-Mauguin space group symbol: P 32 2 1
• Hall space group symbol: P 32 2"
• Residual factor for all reflections: 0.0251
• Residual factor for significantly intense reflections: 0.0227
• Weighted residual factors for significantly intense reflections: 0.0581
• Weighted residual factors for all reflections included in the refinement: 0.0593
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No