Information card for entry 7234345

Structure parameters

• Formula: C38 H22 Fe N6 Ni2 S24
• Calculated formula: C38 H22 Fe N6 Ni2 S24
• Title of publication: Novel Fe(ii) spin crossover complexes involving a chalcogen-bond and pi-stacking interactions with a paramagnetic and nonmagnetic M(dmit)2 anion (M = Ni, Au; dmit = 4,5-dithiolato-1,3-dithiole-2-thione)
• Authors of publication: Mitsunobu Okai; Kazuyuki Takahashi; Takahiro Sakurai; Hitoshi Ohta; Takashi Yamamoto; Yasuaki Einaga
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2015
• Journal volume: 3
• Pages of publication: 7858 - 7864
• a: 22.776 ± 0.003 Å
• b: 13.616 ± 0.002 Å
• c: 35.453 ± 0.005 Å
• α: 90°
• β: 97.2283 ± 0.0019°
• γ: 90°
• Cell volume: 10907 ± 3 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 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: 0.0513
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0762
• Weighted residual factors for all reflections included in the refinement: 0.0824
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No