Information card for entry 7102132

Structure parameters

• Formula: C17 H23 Fe N5 O3
• Calculated formula: C17 H23 Fe N5 O3
• SMILES: CC1c2cccc3C(C)=[N]4CCOCC[O]5CC[N]=1[Fe]45(C#N)(C#N)[n]23.O
• Title of publication: A reversible metal-ligand bond break associated to a spin-crossover.
• Authors of publication: Guionneau, Philippe; Le Gac, Frédéric; Kaiba, Abdellah; Costa, José Sánchez; Chasseau, Daniel; Létard, Jean-François
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2007
• Journal issue: 36
• Pages of publication: 3723 - 3725
• a: 10.6243 ± 0.0004 Å
• b: 11.9157 ± 0.0004 Å
• c: 14.6759 ± 0.0005 Å
• α: 90 ± 0.005°
• β: 105.082 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 1793.91 ± 0.11 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0426
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0838
• Weighted residual factors for all reflections included in the refinement: 0.0929
• Goodness-of-fit parameter for all reflections included in the refinement: 1.175
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No