Information card for entry 4115449

Structure parameters

• Formula: C64 H86 Cd4 Cl4 N2 O Se6
• Calculated formula: C64 H86 Cd4 Cl4 N2 O Se6
• SMILES: [Cd]12([Se]([Cd]3([Se]([Cd]([Se]1c1ccccc1)([Se]([Cd]([Se]3c1ccccc1)([Se]2c1ccccc1)Cl)c1ccccc1)Cl)c1ccccc1)Cl)c1ccccc1)Cl.[N+](CCC)(CCC)(CCC)CCC.[N+](CCC)(CCC)(CCC)CCC.O1CCCC1
• Title of publication: Size-Dependent Optical Spectroscopy of a Homologous Series of CdSe Cluster Molecules
• Authors of publication: V. N. Soloviev; A. Eichhöfer; D. Fenske; U. Banin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2001
• Journal volume: 123
• Pages of publication: 2354 - 2364
• a: 22.81 ± 0.005 Å
• b: 13.15 ± 0.003 Å
• c: 27.67 ± 0.006 Å
• α: 90°
• β: 113.48 ± 0.03°
• γ: 90°
• Cell volume: 7612 ± 3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• 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: 0.0708
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1372
• Weighted residual factors for all reflections included in the refinement: 0.151
• Goodness-of-fit parameter for all reflections included in the refinement: 0.685
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No