Information card for entry 4306031

Structure parameters

• Chemical name: [Fe(abpt)2(tcnoet)2] phase 1 100K
• Formula: C42 H30 Fe N20 O2
• Calculated formula: C42 H30 Fe N20 O2
• SMILES: c1cccc2c3[n](nc(n3N)c3ccccn3)[Fe]3([n]12)(N=C=C(C#N)C(OCC)=C(C#N)C#N)([n]1ccccc1c1[n]3nc(c2ccccn2)n1N)N=C=C(C#N)C(OCC)=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: 8.7135 ± 0.0013 Å
• b: 10.4315 ± 0.0013 Å
• c: 11.9073 ± 0.0016 Å
• α: 69.15 ± 0.012°
• β: 84.088 ± 0.012°
• γ: 86.835 ± 0.011°
• Cell volume: 1005.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0489
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0855
• Weighted residual factors for all reflections included in the refinement: 0.0914
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No