Information card for entry 7026717

Structure parameters

• Formula: C18 H15 Fe I N4 S3
• Calculated formula: C18 H15 Fe I N4 S3
• SMILES: [Fe]123(I)(=C(Sc4cccc[n]14)Sc1cccc[n]21)Sc1[n]3cccc1.N#CC
• Title of publication: Carbene-carbanion equilibrium for tris(2-pyridylthio)methanido Fe(II) complexes.
• Authors of publication: Kuwamura, Naoto; Kato, Ryo; Kitano, Ken'ichi; Hirotsu, Masakazu; Nishioka, Takanori; Hashimoto, Hideki; Kinoshita, Isamu
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 41
• Pages of publication: 9988 - 9993
• a: 12.672 ± 0.003 Å
• b: 10.547 ± 0.002 Å
• c: 15.744 ± 0.003 Å
• α: 90°
• β: 96.518 ± 0.005°
• γ: 90°
• Cell volume: 2090.6 ± 0.7 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• 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: 0.0604
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.1151
• Weighted residual factors for all reflections included in the refinement: 0.1185
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No