Information card for entry 7060821

Structure parameters

• Formula: C26 H20 Fe N14 S2
• Calculated formula: C26 H20 Fe N14 S2
• Title of publication: Structural studies into the spin crossover behaviour of Fe(abpt)2(NCS)2 polymorphs B and D
• Authors of publication: Mason, Helen E.; Musselle-Sexton, Jake R. C.; Howard, Judith A. K.; Probert, Michael R.; Sparkes, Hazel A.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 31
• Pages of publication: 14014 - 14023
• a: 10.777 ± 0.002 Å
• b: 15.859 ± 0.005 Å
• c: 17.45 ± 0.005 Å
• α: 90°
• β: 106.734 ± 0.012°
• γ: 90°
• Cell volume: 2856.1 ± 1.3 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.07
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1204
• Weighted residual factors for all reflections included in the refinement: 0.1354
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.56086 Å
• Diffraction radiation type: AgKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No