Information card for entry 4003323

Structure parameters

• Formula: C54 H55 Cl Cu N2 O3 P
• Calculated formula: C54 H55 Cl Cu N2 O3 P
• SMILES: c1cc(c2ccc3c(cc[n]4c3c2[n]1[Cu]4(Cl)[P](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.C1CCCO1.C1CCCO1.C1CCCO1
• Title of publication: Ligand-Exchange-Induced Growth of an Atomically Precise Cu29 Nanocluster from a Smaller Cluster
• Authors of publication: Nguyen, Thuy-Ai D.; Jones, Zachary R.; Leto, Domenick F.; Wu, Guang; Scott, Susannah L.; Hayton, Trevor W.
• Journal of publication: Chemistry of Materials
• Year of publication: 2016
• Journal volume: 28
• Journal issue: 22
• Pages of publication: 8385
• a: 11.622 ± 0.0006 Å
• b: 16.3129 ± 0.001 Å
• c: 24.6222 ± 0.0011 Å
• α: 90°
• β: 96.269 ± 0.003°
• γ: 90°
• Cell volume: 4640.2 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.1438
• Residual factor for significantly intense reflections: 0.0738
• Weighted residual factors for significantly intense reflections: 0.1728
• Weighted residual factors for all reflections included in the refinement: 0.2075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No