Information card for entry 4070677

Structure parameters

• Formula: C13 H14 Co
• Calculated formula: C13 H14 Co
• SMILES: [c]123[cH]4[cH]5[cH]6[cH]1[Co]17892456[cH]2[cH]1[c]8([cH]7[cH]92)CCC3
• Title of publication: Synthesis and Structures of Strained, Neutral [d7] and Cationic [d6] Hydrocarbon-Bridged [n]Cobaltocenophanes (n= 2, 3)
• Authors of publication: Mayer, Ulrich F. J.; Charmant, Jonathan P. H.; Rae, James; Manners, Ian
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 7
• Pages of publication: 1524
• a: 6.278 ± 0.002 Å
• b: 7.28 ± 0.003 Å
• c: 10.834 ± 0.004 Å
• α: 90°
• β: 101.286 ± 0.006°
• γ: 90°
• Cell volume: 485.6 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 3
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0225
• Residual factor for significantly intense reflections: 0.0203
• Weighted residual factors for significantly intense reflections: 0.046
• Weighted residual factors for all reflections included in the refinement: 0.047
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71074 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No