Information card for entry 7210672

Structure parameters

• Formula: C24 H16 Fe N10 Se2
• Calculated formula: C24 H16 Fe N10 Se2
• SMILES: c12ccccn1n[n]1[Fe]3([n]4c(c5ccccn5n4)c4[n]3cccc4)([n]3ccccc3c21)(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: 8.0832 ± 0.001 Å
• b: 8.7332 ± 0.0008 Å
• c: 9.2121 ± 0.0008 Å
• α: 80.892 ± 0.008°
• β: 71.071 ± 0.01°
• γ: 74.681 ± 0.009°
• Cell volume: 591.4 ± 0.11 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 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: 0.093
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.121
• Weighted residual factors for all reflections included in the refinement: 0.1524
• Goodness-of-fit parameter for all reflections included in the refinement: 0.916
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No