Information card for entry 2312229

Structure parameters

• Formula: C10.86 H8 Fe0.29 N1.71 S0.57
• Calculated formula: C10.8571 H8 Fe0.285714 N1.71429 S0.571429
• Title of publication: Structural insight into the cooperativity of spin crossover compounds.
• Authors of publication: Shahed, H.; Sharma, N.; Angst, M.; Voigt, J.; Perßon, J; Prakash, P.; Törnroos, K W; Chernyshov, D.; Gildenast, H.; Ohl, M.; Saffarini, G.; Grzechnik, A.; Friese, K.
• Journal of publication: Acta crystallographica Section B, Structural science, crystal engineering and materials
• Year of publication: 2023
• Journal volume: 79
• Journal issue: Pt 5
• Pages of publication: 354 - 367
• a: 12.9162 ± 0.0003 Å
• b: 14.9373 ± 0.0004 Å
• c: 17.622 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3399.87 ± 0.14 ų
• Cell temperature: 185 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.1677
• Residual factor for significantly intense reflections: 0.1036
• Weighted residual factors for significantly intense reflections: 0.1553
• Weighted residual factors for all reflections included in the refinement: 0.1765
• Goodness-of-fit parameter for all reflections included in the refinement: 1.197
• Diffraction radiation wavelength: 0.65524 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No