Information card for entry 7700102

Structure parameters

• Common name: thtrz-S 100 K
• Chemical name: [Fe2(NCS)4(thtrz)5].4MeOH
• Formula: C43 H46 Fe2 N24 O4 S9
• Calculated formula: C39 H30 Fe2 N24 S9
• 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: 20.9095 ± 0.0009 Å
• b: 13.9867 ± 0.0004 Å
• c: 21.1519 ± 0.0008 Å
• α: 90°
• β: 108.665 ± 0.004°
• γ: 90°
• Cell volume: 5860.6 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.1416
• Residual factor for significantly intense reflections: 0.0646
• Weighted residual factors for significantly intense reflections: 0.1143
• Weighted residual factors for all reflections included in the refinement: 0.1349
• Goodness-of-fit parameter for all reflections included in the refinement: 0.953
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No