Information card for entry 4104473

Structure parameters

• Formula: C55.96 H47.56 Cl8.28 Co4 N16
• Calculated formula: C55.9607 H47.5573 Cl8.28533 Co4 N16
• Title of publication: Effects of Weak Intermolecular Interactions on the Molecular Isomerism of Tricobalt Metal Chains
• Authors of publication: Rasmus D. Poulsen; Jacob Overgaard; Alexander Schulman; Christina Østergaard; Carlos A. Murillo; Mark A. Spackman; Bo B. Iversen
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 7580 - 7591
• a: 27.1026 ± 0.0003 Å
• b: 27.1026 ± 0.0003 Å
• c: 12.2397 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8990.7 ± 0.3 ų
• Cell temperature: 20 ± 2 K
• Ambient diffraction temperature: 20 ± 2 K
• Number of distinct elements: 5
• Space group number: 82
• Hermann-Mauguin space group symbol: I -4
• Hall space group symbol: I -4
• Residual factor for all reflections: 0.0678
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1337
• Weighted residual factors for all reflections included in the refinement: 0.1401
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.643 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No