Information card for entry 4306029

Structure parameters

• Chemical name: [Fe(abpt)2(tcnome)2] 100K
• Formula: C40 H26 Fe N20 O2
• Calculated formula: C40 H26 Fe N20 O2
• SMILES: c1cc[n]2[Fe]3([n]4ccccc4c4[n]3nc(c3ccccn3)n4N)([n]3c(c2c1)n(c(c1ccccn1)n3)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: 10.7214 ± 0.001 Å
• b: 14.8234 ± 0.0014 Å
• c: 11.9618 ± 0.0011 Å
• α: 90°
• β: 90.102 ± 0.007°
• γ: 90°
• Cell volume: 1901.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.058
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.0453
• Weighted residual factors for all reflections included in the refinement: 0.0473
• 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