Information card for entry 4102376

Structure parameters

• Formula: C15 H35 Cl2 Fe N5 O6
• Calculated formula: C15 H35 Cl2 Fe N5 O6
• SMILES: [Fe]1234([n]5c6cccc5C(=[N]1CC[NH]2CC[NH]3CC[N]4=C6C)C)([OH2])[OH2].O.O.O.O.[Cl-].[Cl-]
• Title of publication: Enhanced Ion Anisotropy by Nonconventional Coordination Geometry: Single-Chain Magnet Behavior for a [{FeIIL}2{NbIV(CN)8}] Helical Chain Compound Designed with Heptacoordinate FeII
• Authors of publication: Thengarai S. Venkatakrishnan; Shaon Sahoo; Nicolas Bréfuel; Carine Duhayon; Carley Paulsen; Anne-Laure Barra; S. Ramasesha; Jean-Pascal Sutter
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 6047 - 6056
• a: 10.9625 ± 0.0005 Å
• b: 8.5221 ± 0.0004 Å
• c: 24.6537 ± 0.0009 Å
• α: 90°
• β: 95.801 ± 0.004°
• γ: 90°
• Cell volume: 2291.44 ± 0.17 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0391
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0849
• Weighted residual factors for all reflections included in the refinement: 0.0934
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No