Information card for entry 7201254

Structure parameters

• Formula: C27 H14 Cl2 Fe N10 S4
• Calculated formula: C27 H14 Cl2 Fe N10 S4
• SMILES: [Fe]12([n]3c4c(ccc3)c3nsnc3c3ccc[n]1c43)([n]1c3c(ccc1)c1nsnc1c1ccc[n]2c31)(N=C=S)N=C=S.ClCCl
• 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: 11.802 ± 0.003 Å
• b: 18.533 ± 0.005 Å
• c: 13.233 ± 0.003 Å
• α: 90°
• β: 100.485 ± 0.004°
• γ: 90°
• Cell volume: 2846.1 ± 1.2 ų
• Cell temperature: 173.1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.1194
• Weighted residual factors for all reflections included in the refinement: 0.3421
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No