Information card for entry 4320020

Structure parameters

• Formula: C28 H20 Fe N18
• Calculated formula: C28 H20 Fe N18
• SMILES: c1cccc2c3n(N)c(c4ncccc4)n[n]3[Fe]3([n]12)([n]1ccccc1c1[n]3nc(c2ccccn2)n1N)(N=C=NC#N)N=C=NC#N
• Title of publication: Light- and Thermal-Induced Spin Crossover in {Fe(abpt)2[N(CN)2]2}. Synthesis, Structure, Magnetic Properties, and High-Spin \λeftarrow→Low-Spin Relaxation Studies
• Authors of publication: Nicolás Moliner; Ana B. Gaspar; M. Carmen Muñoz; Virginie Niel; Joan Cano; José Antonio Real
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 3986 - 3991
• a: 8.4618 ± 0.0005 Å
• b: 9.6086 ± 0.0003 Å
• c: 9.6381 ± 0.0007 Å
• α: 83.661 ± 0.004°
• β: 86.642 ± 0.005°
• γ: 65.821 ± 0.004°
• Cell volume: 710.44 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0396
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for all reflections: 0.0975
• Weighted residual factors for significantly intense reflections: 0.0904
• Goodness-of-fit parameter for all reflections: 1.073
• Goodness-of-fit parameter for significantly intense reflections: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No