Information card for entry 4306028

Structure parameters

• Chemical name: [Fe(abpt)2(tcnome)2] 293K
• Formula: C40 H26 Fe N20 O2
• Calculated formula: C40 H26 Fe N20 O2
• SMILES: c1cccc2[n]1[Fe]1([n]3ccccc3c3[n]1nc(c1ccccn1)n3N)([n]1c2n(c(c2ccccn2)n1)N)(N=C=C(C(OC)=C(C#N)C#N)C#N)N=C=C(C(OC)=C(C#N)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: 10.8317 ± 0.0013 Å
• b: 14.912 ± 0.0018 Å
• c: 12.0518 ± 0.0013 Å
• α: 90°
• β: 90.615 ± 0.009°
• γ: 90°
• Cell volume: 1946.5 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1535
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.0402
• Weighted residual factors for all reflections included in the refinement: 0.0512
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No