Information card for entry 4341723

Structure parameters

• Formula: C24 H20 Fe N8 Se2
• Calculated formula: C24 H20 Fe N8 Se2
• SMILES: c1ccc(c2[n]1[Fe]13(N=C=[Se])([n]4cccc(c4Nc4cccc([n]34)c3cccc(N2)[n]13)C)N=C=[Se])C
• 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: 13.4237 ± 0.0003 Å
• b: 13.3663 ± 0.0004 Å
• c: 14.2028 ± 0.0005 Å
• α: 90°
• β: 101.916 ± 0.003°
• γ: 90°
• Cell volume: 2493.43 ± 0.13 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0459
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0841
• Weighted residual factors for all reflections included in the refinement: 0.0894
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No