Information card for entry 4115450

Structure parameters

• Formula: C108 H144 Cd10 P4 Se16
• Calculated formula: C108 H144 Cd10 P4 Se16
• SMILES: [P](CCC)(CCC)(CCC)[Cd]12[Se](c3ccccc3)[Cd]34[Se]5[Cd]6([Se]7[Cd]89[Se](c%10ccccc%10)[Cd]([P](CCC)(CCC)CCC)([Se]6c6ccccc6)[Se](c6ccccc6)[Cd]65[Se]9[Cd]5([Se]4[Cd]7([Se](c4ccccc4)[Cd]([P](CCC)(CCC)CCC)([Se]8c4ccccc4)[Se]5c4ccccc4)[Se]2c2ccccc2)[Se](c2ccccc2)[Cd]([P](CCC)(CCC)CCC)([Se]3c2ccccc2)[Se]6c2ccccc2)[Se]1c1ccccc1
• 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: 25.441 ± 0.004 Å
• b: 25.441 ± 0.004 Å
• c: 20.308 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 13144 ± 4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0716
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1462
• Weighted residual factors for all reflections included in the refinement: 0.1594
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No