Information card for entry 4115451

Structure parameters

• Formula: C300 H304 Cd25 Cl4 O6 P4 Se41
• Calculated formula: C276 Cd25 Cl4 O6 P4 Se41
• SMILES: O1CCCC1.c1c([Se]2[Cd]3(Cl)[Se](c4ccccc4)[Cd]45[Se]67[Cd]82[Se](c2ccccc2)[Cd](Cl)([Se]4c2ccccc2)[Se]([Cd]27[Se](c4ccccc4)[Cd](Cl)([Se](c4ccccc4)[Cd]6([Se](c4ccccc4)[Cd](Cl)([Se]2c2ccccc2)[Se]8c2ccccc2)[Se]3c2ccccc2)[Se]5c2ccccc2)c2ccccc2)cccc1.[Cd]123[Se]45[Cd]67[Se](c8ccccc8)[Cd]89[Se]%103[Cd]3%11[Se](c%12ccccc%12)[Cd]%124[Se](c4ccccc4)[Cd]4([Se]%131[Cd]1%14[Se](c%15ccccc%15)[Cd]%15([Se]%162[Cd]2([Se](c%17ccccc%17)[Cd]%13([Se](c%13ccccc%13)[Cd]5([Se]2c2ccccc2)[Se](c2ccccc2)[Cd]([P](CCC)(CCC)CCC)([Se]6c2ccccc2)[Se]%12c2ccccc2)[Se](c2ccccc2)[Cd]([P](CCC)(CCC)CCC)([Se]1c1ccccc1)[Se]4c1ccccc1)[Se](c1ccccc1)[Cd]([P](CCC)(CCC)CCC)([Se]%15c1ccccc1)[Se](c1ccccc1)[Cd]%16([Se]8c1ccccc1)[Se]7c1ccccc1)[Se](c1ccccc1)[Cd]%10([Se]%14c1ccccc1)[Se](c1ccccc1)[Cd]([P](CCC)(CCC)CCC)([Se]3c1ccccc1)[Se]9c1ccccc1)[Se]%11c1ccccc1.O1CCCC1.C1COCC1.O1CCCC1.O1CCCC1.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: 32.664 ± 0.004 Å
• b: 32.664 ± 0.004 Å
• c: 32.664 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 34850 ± 7 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• Space group number: 196
• Hermann-Mauguin space group symbol: F 2 3
• Hall space group symbol: F 2 2 3
• Residual factor for all reflections: 0.0645
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1311
• Weighted residual factors for all reflections included in the refinement: 0.1447
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No