Information card for entry 7700104

Structure parameters

• Common name: fur-S 100 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: 11.5733 ± 0.0004 Å
• b: 13.6118 ± 0.0003 Å
• c: 20.0702 ± 0.0005 Å
• α: 82.15 ± 0.002°
• β: 75.238 ± 0.003°
• γ: 77.043 ± 0.002°
• Cell volume: 2968.92 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0632
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1022
• Weighted residual factors for all reflections included in the refinement: 0.1102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No