Information card for entry 4509885

Structure parameters

• Common name: [CpCoS2N2H][BF4]
• Chemical name: N2-5-(eta-5-Cyclopentadienyl)-5-cobalta-1,3,2,4-dithiadiazolium tetrafluoroborate
• Formula: C5 H6 B Co F4 N2 S2
• Calculated formula: C5 H6 B Co F4 N2 S2
• SMILES: [Co]12345([S]=NSN1)[cH]1[cH]2[cH]3[cH]4[cH]51.[B](F)(F)(F)[F-]
• Title of publication: Hydrogen-Bonding Motifs in MS2N2H Metallacycles: A Crystallographic and Computational Study of [CpCoS2N2H][BF4]
• Authors of publication: Boeré, René T.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 2
• Pages of publication: 814
• a: 14.587 ± 0.003 Å
• b: 7.6483 ± 0.0013 Å
• c: 18.132 ± 0.003 Å
• α: 90°
• β: 102.264 ± 0.002°
• γ: 90°
• Cell volume: 1976.7 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Ambient diffracton pressure: 101 kPa
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1209
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.1194
• Weighted residual factors for all reflections included in the refinement: 0.1452
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No