Information card for entry 7026718

Structure parameters

• Formula: C20 H18 F6 Fe N5 P S3
• Calculated formula: C20 H18 F6.06 Fe N5 P S3
• 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: 8.9075 ± 0.0006 Å
• b: 16.4176 ± 0.0011 Å
• c: 16.9856 ± 0.0011 Å
• α: 90°
• β: 91.1052 ± 0.0018°
• γ: 90°
• Cell volume: 2483.5 ± 0.3 ų
• Cell temperature: 193.1 K
• Ambient diffraction temperature: 193.1 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for all reflections included in the refinement: 0.1165
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No