Information card for entry 4341721

Structure parameters

• Formula: C25 H24 Fe N8 O Se2
• Calculated formula: C25 H24 Fe N8 O Se2
• SMILES: [Fe]123([n]4cc(ccc4Nc4cccc(c5cccc([n]25)Nc2ccc(c[n]32)C)[n]14)C)(N=C=[Se])N=C=[Se].OC
• Title of publication: Influence of Selenocyanate Ligands on the Transition Temperature and Cooperativity of bapbpy-Based Fe(II) Spin-Crossover Compounds.
• Authors of publication: Zheng, Sipeng; Siegler, Maxime A.; Roubeau, Olivier; Bonnet, Sylvestre
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Pages of publication: 141120111827001
• a: 9.0074 ± 0.0003 Å
• b: 11.3214 ± 0.0003 Å
• c: 13.6382 ± 0.0003 Å
• α: 75.312 ± 0.002°
• β: 89.534 ± 0.002°
• γ: 81.41 ± 0.002°
• Cell volume: 1329.59 ± 0.07 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0293
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.0744
• Weighted residual factors for all reflections included in the refinement: 0.0755
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No