Information card for entry 7033579

Structure parameters

• Formula: C48 H30 Cl Ir N6
• Calculated formula: C48 H30 Cl Ir N6
• SMILES: [Ir]123([n]4cc(cc5ccc6cc(c[n]1c6c45)C#Cc1ccncc1)C#Cc1ccncc1)([n]1ccccc1c1c2cccc1)[n]1ccccc1c1c3cccc1.[Cl-]
• Title of publication: Second-sphere coordination-induced morphology transformation from phosphorescent nanowires to microcubes.
• Authors of publication: Xue, Fengfeng; Ma, Yunsheng; Zhou, Zhiguo; Qin, Lijie; Lu, Yang; Yang, Hong; Yang, Shiping
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 7
• Pages of publication: 2970 - 2972
• a: 12.1796 ± 0.0017 Å
• b: 26.148 ± 0.004 Å
• c: 17.534 ± 0.003 Å
• α: 90°
• β: 104.082 ± 0.002°
• γ: 90°
• Cell volume: 5416.3 ± 1.5 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 5
• 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: 0.1047
• Residual factor for significantly intense reflections: 0.0721
• Weighted residual factors for significantly intense reflections: 0.1677
• Weighted residual factors for all reflections included in the refinement: 0.1764
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No