Information card for entry 4516890

Structure parameters

• Formula: C18 H21 B2 F8 Fe N7 S3
• Calculated formula: C18 H21 B2 F8 Fe N7 S3
• Title of publication: Spin-State Patterning in an Iron(II) Tripodal Spin-Crossover Complex.
• Authors of publication: Li, Li; Neville, Suzanne M.; Craze, Alexander R.; Clegg, Jack K.; Sciortino, Natasha F.; Arachchige, Kasun S Athukorala; Mustonen, Outi; Marjo, Christopher E.; McRae, Christopher R.; Kepert, Cameron J.; Lindoy, Leonard F.; Aldrich-Wright, Janice R; Li, Feng
• Journal of publication: ACS omega
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 7
• Pages of publication: 3349 - 3353
• a: 15.3958 ± 0.0006 Å
• b: 17.8619 ± 0.0007 Å
• c: 29.6863 ± 0.0011 Å
• α: 90°
• β: 103.301 ± 0.004°
• γ: 90°
• Cell volume: 7944.7 ± 0.5 ų
• Cell temperature: 190 ± 2 K
• Ambient diffraction temperature: 190 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.113
• Residual factor for significantly intense reflections: 0.0822
• Weighted residual factors for significantly intense reflections: 0.2106
• Weighted residual factors for all reflections included in the refinement: 0.2469
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No