Information card for entry 4110452

Structure parameters

• Formula: C28 H20 Co N6
• Calculated formula: C28 H20 Co N6
• SMILES: [Co]1234(n5c(ccc5c5[n]2cccc5)c2[n]1cccc2)n1c(ccc1c1[n]4cccc1)c1[n]3cccc1
• Title of publication: Neutral Complexes of First Row Transition Metals Bearing Unbound Thiocyanates and Their Assembly on Metallic Surfaces
• Authors of publication: Jacob W. Ciszek; Zachary K. Keane; Long Cheng; Michael P. Stewart; Lam H. Yu; Douglas Natelson; James M. Tour
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 3179 - 3189
• a: 8.777 ± 0.002 Å
• b: 15.636 ± 0.003 Å
• c: 34.891 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4788.3 ± 1.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0407
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for all reflections: 0.0725
• Weighted residual factors for significantly intense reflections: 0.0688
• Goodness-of-fit parameter for all reflections: 0.966
• Goodness-of-fit parameter for significantly intense reflections: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No