Information card for entry 4113283

Structure parameters

• Formula: C52 H58 Ba2 Cl2 Cu2 N8 O33 S4
• Calculated formula: C52 H58 Ba2 Cl2 Cu2 N8 O33 S4
• Title of publication: Selection Rules for Helicate Ligand Component Self-Assembly: Steric, pH, Charge, and Solvent Effects
• Authors of publication: Jonathan R. Nitschke; David Schultz; Gérald Bernardinelli; David Gérard
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 16538 - 16543
• a: 18.6339 ± 0.0016 Å
• b: 25.6027 ± 0.0014 Å
• c: 14.4414 ± 0.0011 Å
• α: 90°
• β: 99.762 ± 0.01°
• γ: 90°
• Cell volume: 6789.9 ± 0.9 ų
• Cell temperature: 200 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for all reflections included in the refinement: 0.038
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No