Information card for entry 7030530

Structure parameters

• Formula: C76 H72 Br4 Fe2 Mn2 N16 O16
• Calculated formula: C76 H60 Br4 Fe2 Mn2 N16 O16
• SMILES: [Fe]123([n]4c(C(=O)N1c1ccccc1N2C(=O)c1[n]3cccc1)cccc4)(C#[N][Mn]123([N](=Cc4c(O3)ccc(Br)c4)CCC[N]1=Cc1cc(Br)ccc1O2)[OH]CC)C#[N][Mn]123([N](=Cc4c(O2)ccc(Br)c4)CCC[N]1=Cc1c(O3)ccc(Br)c1)[OH2].[Fe]123([n]4c(cccc4)C(=O)N1c1c(N2C(=O)c2[n]3cccc2)cccc1)(C#N)C#N.O.O.O.O.O.O
• Title of publication: Supramolecular metallomacrocycles based on trans-dicyanoferrite(III) building blocks: synthesis, crystal structure and magnetic properties
• Authors of publication: Ni, Zhong-Hai; Tao, Jun; Wernsdorfer, Wolfgang; Cui, Ai-Li; Kou, Hui-Zhong
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 15
• Pages of publication: 2788 - 2794
• a: 15.96 ± 0.004 Å
• b: 15.992 ± 0.005 Å
• c: 18.327 ± 0.005 Å
• α: 73.085 ± 0.006°
• β: 77.852 ± 0.005°
• γ: 79.133 ± 0.006°
• Cell volume: 4334 ± 2 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.3047
• Residual factor for significantly intense reflections: 0.1015
• Weighted residual factors for significantly intense reflections: 0.2374
• Weighted residual factors for all reflections included in the refinement: 0.3351
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7000974
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No