Information card for entry 7054802

Structure parameters

• Formula: C96 H76 N22 O8 Pb
• Calculated formula: C96 H76 N22 O8 Pb
• SMILES: c12ccccc1n(c1CN3Cc4[n](c5ccccc5n4Cc4ccc(C#N)cc4)[Pb]45([n]6c(C3)n(c3c6cccc3)Cc3ccc(C#N)cc3)([n]21)[n]1c(CN(Cc2[n]4c3ccccc3n2Cc2ccc(C#N)cc2)Cc2[n]5c3ccccc3n2Cc2ccc(C#N)cc2)n(c2c1cccc2)Cc1ccc(C#N)cc1)Cc1ccc(cc1)C#N.N(=O)(=O)[O-].N(=O)(=O)[O-].O.O
• Title of publication: Semidirected versus holodirected coordination and single-component white light luminescence in Pb(ii) complexes
• Authors of publication: Chen, Ling; Yan, Cheng; Pan, Mei; Fan, Yuan-Zhong; Zhang, Lu-Yin; Yin, Shao-Yun; Hou, Ya-Jun; Wu, Kai; Jiang, Ji-Jun; Su, Cheng-Yong
• Journal of publication: New J. Chem.
• Year of publication: 2015
• Journal volume: 39
• Journal issue: 7
• Pages of publication: 5287
• a: 15.6793 ± 0.0004 Å
• b: 21.2137 ± 0.0005 Å
• c: 26.0127 ± 0.0005 Å
• α: 90°
• β: 99.137 ± 0.001°
• γ: 90°
• Cell volume: 8542.5 ± 0.3 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: 0.0571
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1074
• Weighted residual factors for all reflections included in the refinement: 0.1157
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No