Information card for entry 7014657

Structure parameters

• Formula: C53 H42 Cu N3 O2 P2
• Calculated formula: C53 H41 Cu N3 O2 P2
• SMILES: [Cu]12(n3c4ccccc4nc3c3[n]1c1c(cc3)cccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1Oc1ccccc1[P]2(c1ccccc1)c1ccccc1.OC
• Title of publication: Neutral copper(I) phosphorescent complexes from their ionic counterparts with 2-(2'-quinolyl)benzimidazole and phosphine mixed ligands.
• Authors of publication: Min, Junhui; Zhang, Qisheng; Sun, Wei; Cheng, Yanxiang; Wang, Lixiang
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 3
• Pages of publication: 686 - 693
• a: 27.589 ± 0.0007 Å
• b: 27.589 ± 0.0007 Å
• c: 13.7636 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10476.2 ± 0.6 ų
• Cell temperature: 186 ± 2 K
• Ambient diffraction temperature: 186 ± 2 K
• Number of distinct elements: 6
• Space group number: 82
• Hermann-Mauguin space group symbol: I -4
• Hall space group symbol: I -4
• Residual factor for all reflections: 0.0898
• Residual factor for significantly intense reflections: 0.0684
• Weighted residual factors for significantly intense reflections: 0.178
• Weighted residual factors for all reflections included in the refinement: 0.1919
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No