Information card for entry 7034400

Structure parameters

• Formula: C33 H37 Fe N6 O2.5
• Calculated formula: C33 H37 Fe N6 O2.5
• SMILES: [Fe]123([n]4c5cccc4C(=[N]1CCO[C@H](c1ccccc1)[C@H]([O]3CC[N]2=C5C)c1ccccc1)C)(C#N)C#N.N#CC.O(CC)CC
• Title of publication: Stereochemistry for engineering spin crossover: structures and magnetic properties of a homochiral vs. racemic [Fe(N3O2)(CN)2] complex.
• Authors of publication: Wang, Qiang; Venneri, Shari; Zarrabi, Niloofar; Wang, Hongfeng; Desplanches, Cédric; Létard, Jean-François; Seda, Takele; Pilkington, Melanie
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 15
• Pages of publication: 6711 - 6714
• a: 14.131 ± 0.0016 Å
• b: 10.5819 ± 0.001 Å
• c: 20.876 ± 0.002 Å
• α: 90°
• β: 99.233 ± 0.004°
• γ: 90°
• Cell volume: 3081.2 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1229
• Residual factor for significantly intense reflections: 0.0686
• Weighted residual factors for significantly intense reflections: 0.155
• Weighted residual factors for all reflections included in the refinement: 0.196
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No