Information card for entry 7033201

Structure parameters

• Formula: C64 H96 Fe2 N6 S2
• Calculated formula: C64 H96 Fe2 N6 S2
• SMILES: C1(=[N]([Fe]23(N1c1c(cccc1C(C)C)C(C)C)S[Fe]13([N](=C(N1c1c(cccc1C(C)C)C(C)C)N1[C@H](CCC[C@H]1C)C)c1c(cccc1C(C)C)C(C)C)S2)c1c(cccc1C(C)C)C(C)C)N1[C@@H](CCC[C@@H]1C)C
• Title of publication: Neutral diiron(III) complexes with Fe₂(μ-E)₂ (E = O, S, Se) core structures: reactivity of an iron(I) dimer towards chalcogens.
• Authors of publication: Fohlmeister, Lea; Vignesh, Kuduva R.; Winter, Florian; Moubaraki, Boujemaa; Rajaraman, Gopalan; Pöttgen, Rainer; Murray, Keith S.; Jones, Cameron
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 4
• Pages of publication: 1700 - 1708
• a: 10.5693 ± 0.0006 Å
• b: 11.0058 ± 0.0005 Å
• c: 15.709 ± 0.0009 Å
• α: 70.277 ± 0.003°
• β: 70.682 ± 0.003°
• γ: 69.339 ± 0.003°
• Cell volume: 1562.3 ± 0.15 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 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: 0.0805
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.1112
• Weighted residual factors for all reflections included in the refinement: 0.1195
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No