Information card for entry 7201255

Structure parameters

• Formula: C26 H12 Fe N10 S4
• Calculated formula: C26 H12 Fe N10 S4
• SMILES: [Fe]12([n]3c4c(ccc3)c3nsnc3c3ccc[n]1c43)([n]1c3c(ccc1)c1nsnc1c1ccc[n]2c31)(N=C=S)N=C=S
• Title of publication: Fe(II) spincrossover complex of [1,2,5]thiadiazolo[3,4-f][1,10]phenanthroline
• Authors of publication: Shuku, Yoshiaki; Suizu, Rie; Awaga, Kunio; Sato, Osamu
• Journal of publication: CrystEngComm
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 10
• Pages of publication: 2065
• a: 8.7864 ± 0.0013 Å
• b: 35.234 ± 0.005 Å
• c: 8.7965 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2723.2 ± 0.7 ų
• Cell temperature: 400.1 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for significantly intense reflections: 0.0717
• Weighted residual factors for all reflections included in the refinement: 0.2059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No