Information card for entry 7033580

Structure parameters

• Formula: C57 H35 Ir N6 O6
• Calculated formula: C57 H35 Ir N6 O6
• SMILES: [Ir]123([n]4cc(cc5ccc6cc(c[n]1c6c45)C#Cc1ccncc1)C#Cc1ccncc1)([n]1ccccc1c1c2cccc1)c1ccccc1c1[n]3cccc1.c1(cc(cc(c1)C(=O)[O-])C(=O)O)C(=O)O
• 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: 12.5702 ± 0.0002 Å
• b: 25.9873 ± 0.0004 Å
• c: 17.7066 ± 0.0003 Å
• α: 90°
• β: 102.355 ± 0.002°
• γ: 90°
• Cell volume: 5650.18 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0697
• Residual factor for significantly intense reflections: 0.062
• Weighted residual factors for significantly intense reflections: 0.1217
• Weighted residual factors for all reflections included in the refinement: 0.1241
• Goodness-of-fit parameter for all reflections included in the refinement: 1.156
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No