Information card for entry 7210673

Structure parameters

• Formula: C24 H16 Fe N10 Se2
• Calculated formula: C24 H16 Fe N10 Se2
• SMILES: c12c3n(cccc3)n[n]1[Fe]1([n]3ccccc3c3c4ccccn4n[n]13)([n]1ccccc21)(N=C=[Se])N=C=[Se]
• Title of publication: Structural, magnetic and calorimetric studies of a crystalline phase of the spin crossover compound [Fe(tzpy)2(NCSe)2]
• Authors of publication: Arcís-Castillo, Zulema; Piñeiro-López, Lucía; Muñoz, M. Carmen; Ballesteros, Rafael; Abarca, Belén; Real, José Antonio
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 17
• Pages of publication: 3455
• a: 8.19 ± 0.003 Å
• b: 8.861 ± 0.003 Å
• c: 9.396 ± 0.002 Å
• α: 80.68 ± 0.03°
• β: 71.62 ± 0.03°
• γ: 76.25 ± 0.03°
• Cell volume: 625.7 ± 0.4 ų
• Cell temperature: 325 ± 1 K
• Ambient diffraction temperature: 325 ± 1 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: 0.1049
• Residual factor for significantly intense reflections: 0.0655
• Weighted residual factors for significantly intense reflections: 0.1207
• Weighted residual factors for all reflections included in the refinement: 0.1787
• Goodness-of-fit parameter for all reflections included in the refinement: 0.931
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No