Information card for entry 7034399

Structure parameters

• Formula: C33 H37 Fe N6 O2.5
• Calculated formula: C33 H37 Fe N6 O2.5
• SMILES: [Fe]12([n]3c4cccc3C(=[N]2CCO[C@H](c2ccccc2)[C@H](OCC[N]1=C4C)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: 14.3466 ± 0.0019 Å
• b: 10.7143 ± 0.0012 Å
• c: 21.144 ± 0.003 Å
• α: 90°
• β: 100.195 ± 0.004°
• γ: 90°
• Cell volume: 3198.8 ± 0.7 ų
• Cell temperature: 250 ± 2 K
• Ambient diffraction temperature: 250 ± 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: 0.11
• Residual factor for significantly intense reflections: 0.0761
• Weighted residual factors for significantly intense reflections: 0.1557
• Weighted residual factors for all reflections included in the refinement: 0.1758
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No