Information card for entry 4306026

Structure parameters

• Chemical name: [Fe(abpt)2(tcm)2] 293 K
• Formula: C32 H20 Fe N18
• Calculated formula: C32 H20 Fe N18
• SMILES: c12[n](nc(c3ccccn3)n1N)[Fe]1(N=C=C(C#N)C#N)([n]3ccccc23)([n]2ccccc2c2[n]1nc(c1ccccn1)n2N)N=C=C(C#N)C#N
• Title of publication: The Key Role of the Intermolecular π-π Interactions in the Presence of Spin Crossover in Neutral [Fe(abpt)2A2] Complexes (A = Terminal Monoanion N Ligand)
• Authors of publication: Gaelle Dupouy; Mathieu Marchivie; Smail Triki; Jean Sala-Pala; Jean-Yves Salaün; Carlos J. Gómez-García; Philippe Guionneau
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 8921 - 8931
• a: 9.0269 ± 0.0008 Å
• b: 10.7116 ± 0.0009 Å
• c: 16.4849 ± 0.0018 Å
• α: 90°
• β: 92.339 ± 0.008°
• γ: 90°
• Cell volume: 1592.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0596
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.0977
• Weighted residual factors for all reflections included in the refinement: 0.1059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No