Information card for entry 7218526

Structure parameters

• Formula: C96 H68 Cd3 Cl6 N20
• Calculated formula: C96 H68 Cd3 Cl6 N20
• SMILES: C(#N)c1ccc(cc1)Cn1c2ccccc2[n]2c1C[N]13Cc4n(Cc5ccc(C#N)cc5)c5ccccc5[n]4[Cd]23([n]2c3c(cccc3)n(Cc3ccc(C#N)cc3)c2C1)Cl.C(#N)c1ccc(cc1)Cn1c2ccccc2[n]2c1C[N]13Cc4n(Cc5ccc(C#N)cc5)c5ccccc5[n]4[Cd]23([n]2c3c(cccc3)n(Cc3ccc(C#N)cc3)c2C1)Cl.[Cl-][Cd](Cl)(Cl)[Cl-]
• Title of publication: Time controlled structural/packing transformation and tunable luminescence of Cd(ii)-chloride-triBZ-ntb coordination assemblies: an experimental and theoretical exploration
• Authors of publication: Yan, Cheng; Fan, Yan-Zhong; Chen, Ling; Pan, Mei; Zhang, Lu-Yin; Jiang, Ji-Jun; Su, Cheng-Yong
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 3
• Pages of publication: 546
• a: 15.7677 ± 0.0007 Å
• b: 18.5983 ± 0.0008 Å
• c: 21.5286 ± 0.0012 Å
• α: 115.511 ± 0.001°
• β: 90.072 ± 0.002°
• γ: 114.366 ± 0.001°
• Cell volume: 5065.8 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1389
• Residual factor for significantly intense reflections: 0.0663
• Weighted residual factors for significantly intense reflections: 0.1872
• Weighted residual factors for all reflections included in the refinement: 0.2389
• Goodness-of-fit parameter for all reflections included in the refinement: 0.834
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No