Information card for entry 7700100

Structure parameters

• Common name: fur-S 250 K
• Formula: C47 H40 Fe2 N28 O7 S4
• Calculated formula: C46 H36 Fe2 N28 O6 S4
• Title of publication: Heteroatom substitution effects in spin crossover dinuclear complexes.
• Authors of publication: Zaiter, Samantha; Kirk, Charlotte; Taylor, Matthew; Klein, Y. Maximilian; Housecroft, Catherine E.; Sciortino, Natasha F.; Clements, John E.; Cooper, Richard I.; Kepert, Cameron J.; Neville, Suzanne M.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2019
• Journal volume: 48
• Journal issue: 21
• Pages of publication: 7337 - 7343
• a: 11.7242 ± 0.0011 Å
• b: 13.7606 ± 0.0006 Å
• c: 20.3784 ± 0.001 Å
• α: 82.165 ± 0.004°
• β: 75.456 ± 0.006°
• γ: 76.699 ± 0.006°
• Cell volume: 3086.2 ± 0.4 ų
• Cell temperature: 250 ± 2 K
• Ambient diffraction temperature: 250 ± 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: 0.0932
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.1423
• Weighted residual factors for all reflections included in the refinement: 0.1661
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No