Information card for entry 4064281

Structure parameters

• Common name: ansa-Cbc-Naph-PF6
• Chemical name: l,l'-( 1,8-Naphthalenediyl)cobaltocenium hexafluorophosphate
• Formula: C20 H14 Co F6 P
• Calculated formula: C20 H14 Co F6 P
• SMILES: c12cccc3c1c(ccc3)[c]13[Co]456789%10([c]%112[cH]4[cH]5[cH]6[cH]7%11)[cH]1[cH]8[cH]9[cH]3%10.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Anansa-Cobaltocene with a Naphthalene Handle: Synthesis and Spectroscopic and Structural Characterization
• Authors of publication: Pagels, Nils; Prosenc, Marc H.; Heck, Jürgen
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 7
• Pages of publication: 1968
• a: 6.9383 ± 0.0017 Å
• b: 13.765 ± 0.003 Å
• c: 8.974 ± 0.002 Å
• α: 90°
• β: 97.527 ± 0.003°
• γ: 90°
• Cell volume: 849.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.031
• Residual factor for significantly intense reflections: 0.0259
• Weighted residual factors for significantly intense reflections: 0.0685
• Weighted residual factors for all reflections included in the refinement: 0.0719
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No