Information card for entry 7009285

Structure parameters

• Formula: C144 H228 Cl4 Cu6 In8 P12 Se13
• Calculated formula: C144 H228 Cl4 Cu6 In8 P12 Se13
• SMILES: [In]123[Se]4[In]5([Se]6[In]78[Se]91[In]1%10[Se]%11[In]([Se]3[Cu]([Se]5%10)([P](c3ccccc3)(CCC)CCC)[P](c3ccccc3)(CCC)CCC)([Se]3[In]59[Se]([In]([Se]1[Cu]6([P](c1ccccc1)(CCC)CCC)[P](c1ccccc1)(CCC)CCC)([Se]8[Cu]([Se]5[In]([Se]7[Cu]4([P](c1ccccc1)(CCC)CCC)[P](c1ccccc1)(CCC)CCC)([Se]2[Cu]3([P](c1ccccc1)(CCC)CCC)[P](c1ccccc1)(CCC)CCC)Cl)([P](c1ccccc1)(CCC)CCC)[P](c1ccccc1)(CCC)CCC)Cl)[Cu]%11([P](c1ccccc1)(CCC)CCC)[P](c1ccccc1)(CCC)CCC)Cl)Cl
• Title of publication: Syntheses and structures of new copper(I)‒indium(III)‒selenide clusters †
• Authors of publication: Eichhöfer, Andreas; Fenske, Dieter
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2000
• Journal issue: 6
• Pages of publication: 941
• a: 19.609 ± 0.004 Å
• b: 31.841 ± 0.006 Å
• c: 34.232 ± 0.007 Å
• α: 90°
• β: 91.72 ± 0.03°
• γ: 90°
• Cell volume: 21364 ± 7 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: 0.1351
• Residual factor for significantly intense reflections: 0.0854
• Weighted residual factors for all reflections: 0.2341
• Weighted residual factors for significantly intense reflections: 0.2148
• Goodness-of-fit parameter for all reflections: 1.186
• Goodness-of-fit parameter for significantly intense reflections: 1.482
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No