Information card for entry 4347438

Structure parameters

• Formula: C56 H44 Cu2 I2 N4 P4
• Calculated formula: C56 H44 Cu2 I2 N4 P4
• SMILES: [I]1[Cu]23([I][Cu]412[P](c1ccccc1)(c1ccccc1)c1nccnc1[P]4(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1nccnc1[P]3(c1ccccc1)c1ccccc1
• Title of publication: Systematic Introduction of Aromatic Rings to Diphosphine Ligands for Emission Color Tuning of Dinuclear Copper(I) Iodide Complexes.
• Authors of publication: Okano, Yuka; Ohara, Hiroki; Kobayashi, Atsushi; Yoshida, Masaki; Kato, Masako
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 11
• Pages of publication: 5227 - 5236
• a: 11.3329 ± 0.0011 Å
• b: 19.5774 ± 0.0019 Å
• c: 22.879 ± 0.002 Å
• α: 90°
• β: 95.1735 ± 0.0012°
• γ: 90°
• Cell volume: 5055.5 ± 0.8 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• 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: 0.0284
• Residual factor for significantly intense reflections: 0.0263
• Weighted residual factors for significantly intense reflections: 0.0577
• Weighted residual factors for all reflections included in the refinement: 0.059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No