Information card for entry 7020892

Structure parameters

• Formula: C56 H40 Cu2 I2 N4
• Calculated formula: C56 H40 Cu2 I2 N4
• SMILES: I[Cu][I-].c1cccc2c1C(=[N]1[Cu]3([N](=C4c5ccccc5c5ccccc45)CC1)[N](=C1c4ccccc4c4ccccc14)CC[N]3=C1c3ccccc3c3ccccc13)c1ccccc21
• Title of publication: Capturing the geometry of the emissive state of a Cu(i) red emitter through strong intramolecular stacking forces
• Authors of publication: Papanikolaou, Panagiotis; Mohanraj, John; Czapik, Agnieszka; Gdaniec, Maria; Accorsi, Gianluca; Akrivos, Pericles
• Journal of publication: Dalton Transactions
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 10
• Pages of publication: 3357
• a: 13.848 ± 0.004 Å
• b: 17.564 ± 0.005 Å
• c: 19.573 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4761 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 52
• Hermann-Mauguin space group symbol: P n n a
• Hall space group symbol: -P 2a 2bc
• Residual factor for all reflections: 0.0812
• Residual factor for significantly intense reflections: 0.0628
• Weighted residual factors for significantly intense reflections: 0.1397
• Weighted residual factors for all reflections included in the refinement: 0.1531
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No