Information card for entry 4070678

Structure parameters

• Formula: C12 H14 Cl Co O
• Calculated formula: C12 H14 Cl Co O
• SMILES: [cH]12[cH]3[cH]4[cH]5[c]61CC[c]17[cH]8[cH]9[cH]%10[cH]1[Co]23456789%10.[Cl-].O
• 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: 7.1957 ± 0.0002 Å
• b: 10.2972 ± 0.0004 Å
• c: 14.7117 ± 0.0006 Å
• α: 90°
• β: 92.524 ± 0.002°
• γ: 90°
• Cell volume: 1089.01 ± 0.07 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.0559
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1359
• Weighted residual factors for all reflections included in the refinement: 0.15
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No