Information card for entry 7057810

Structure parameters

• Formula: C26 H20 Fe N14 Se2
• Calculated formula: C26 H20 Fe N14 Se2
• Title of publication: [Fe(abpt)2(NCSe)2] polymorph A: structural studies into the spin crossover behaviour
• Authors of publication: Mason, Helen E.; Hamilton, Michelle L.; Howard, Judith A. K.; Sparkes, Hazel A.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2018
• Journal volume: 42
• Journal issue: 22
• Pages of publication: 18028
• a: 8.5189 ± 0.0007 Å
• b: 10.094 ± 0.0008 Å
• c: 16.4616 ± 0.0013 Å
• α: 90°
• β: 93.1989 ± 0.0015°
• γ: 90°
• Cell volume: 1413.3 ± 0.2 ų
• Cell temperature: 30 ± 2 K
• Ambient diffraction temperature: 30 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0523
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.0922
• Weighted residual factors for all reflections included in the refinement: 0.0949
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No