Information card for entry 2312168

Structure parameters

• Formula: C38 H28 Fe N6 S2
• Calculated formula: C38 H28 Fe N6 S2
• 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: 17.2809 ± 0.0002 Å
• b: 12.4718 ± 0.0001 Å
• c: 17.2385 ± 0.0002 Å
• α: 90°
• β: 115.779 ± 0.0014°
• γ: 90°
• Cell volume: 3345.55 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0421
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.1088
• Weighted residual factors for all reflections included in the refinement: 0.1133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.63582 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No