Information card for entry 4323872

Structure parameters

• Formula: C21 H18 B Cl2 F4 Mo N2 S2
• Calculated formula: C21 H18 B Cl2 F4 Mo N2 S2
• SMILES: [Mo]123456789(SC=C(S1)c(n1)cnc%10ccccc1%10)([cH]1[cH]2[cH]3[cH]4[cH]51)[cH]1[cH]9[cH]8[cH]7[cH]61.[B](F)(F)(F)[F-].C(Cl)Cl
• Title of publication: Direct Conversion of α-Substituted Ketones to Metallo-1,2-enedithiolates
• Authors of publication: John K. Hsu; Cecilia J. Bonangelino; Sharada P. Kaiwar; Christine M. Boggs; James C. Fettinger; Robert S. Pilato
• Journal of publication: Inorganic Chemistry
• Year of publication: 1996
• Journal volume: 35
• Pages of publication: 4743 - 4751
• a: 7.4009 ± 0.0008 Å
• b: 10.1192 ± 0.0013 Å
• c: 15.93 ± 0.004 Å
• α: 81.49 ± 0.02°
• β: 76.14 ± 0.02°
• γ: 85.784 ± 0.01°
• Cell volume: 1144.6 ± 0.4 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0934
• Residual factor for significantly intense reflections: 0.0764
• Weighted residual factors for all reflections: 0.2013
• Weighted residual factors for significantly intense reflections: 0.1915
• Goodness-of-fit parameter for all reflections: 1.113
• Goodness-of-fit parameter for significantly intense reflections: 1.195
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No