Information card for entry 4306030

Structure parameters

• Chemical name: [Fe(abpt)2(tcnoet)2] phase 1 293K
• Formula: C42 H30 Fe N20 O2
• Calculated formula: C42 H30 Fe N20 O2
• SMILES: [Fe]12([n]3ccccc3c3[n]1nc(c1ccccn1)n3N)([n]1ccccc1c1[n]2nc(c2ccccn2)n1N)(N=C=C(C#N)C(OCC)=C(C#N)C#N)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: 8.8057 ± 0.0008 Å
• b: 10.526 ± 0.0009 Å
• c: 12.0431 ± 0.0011 Å
• α: 69.295 ± 0.008°
• β: 85.282 ± 0.007°
• γ: 85.761 ± 0.007°
• Cell volume: 1039.42 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0597
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0649
• Weighted residual factors for all reflections included in the refinement: 0.071
• Goodness-of-fit parameter for all reflections included in the refinement: 0.906
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No