Information card for entry 4504966

Structure parameters

• Formula: C68 H72 Cd4 I4 N4 O2 S6
• Calculated formula: C68 H72 Cd4 I4 N4 O2 S6
• SMILES: [Cd]12(I)[S]([Cd]3(I)[S]([Cd](I)([S]1c1ccccc1)[S]([Cd](I)([S]2c1ccccc1)[S]3c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.[n+]1(ccc(cc1)/C=C/c1ccc(N(C)C)cc1)C.[n+]1(ccc(cc1)/C=C/c1ccc(N(C)C)cc1)C.O.O
• Title of publication: Self-Assembly of an Organic Chromophore with Cd−S Nanoclusters: Supramolecular Structures and Enhanced Emissions
• Authors of publication: Zhang, Xuanjun; Tian, Yupeng; Jin, Feng; Wu, Jieying; Xie, Yi; Tao, Xutang; Jiang, Minhua
• Journal of publication: Crystal Growth & Design
• Year of publication: 2005
• Journal volume: 5
• Journal issue: 2
• Pages of publication: 565
• a: 14.839 ± 0.004 Å
• b: 15.428 ± 0.004 Å
• c: 18.335 ± 0.005 Å
• α: 98.09 ± 0.005°
• β: 97.543 ± 0.005°
• γ: 106.76 ± 0.005°
• Cell volume: 3913.3 ± 1.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1864
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.0658
• Weighted residual factors for all reflections included in the refinement: 0.0808
• Goodness-of-fit parameter for all reflections included in the refinement: 0.691
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No