Information card for entry 7011660

Structure parameters

• Formula: C36 H84 Cu11 I3 O12 P6 Se13
• Calculated formula: C36 H84 Cu11 I3 O12 P6 Se13
• SMILES: [Se]12345678[Cu]9%10[I]%14[Cu]%153[Se]3[Cu]%111[I]1[Cu]%174[Se]([Cu]4%18[Se]%16[Cu]7([I]7[Cu]2([Se]2[Cu]51[Se]1[Cu]5[Se]([Cu]6%14[Se]%11=P1(OC(C)C)OC(C)C)=P([Se]9[Cu]87%18[Se]5=P2(OC(C)C)OC(C)C)(OC(C)C)OC(C)C)[Se]%17=P%16(OC(C)C)OC(C)C)[Se]%10=P([Se]%154)(OC(C)C)OC(C)C)=P3(OC(C)C)OC(C)C
• Title of publication: Characterization of Cu11(??9-Se)(??3-I)3[Se2P(OR)2]6 (R = Pr, Pri) by X-ray diffraction and multinuclear NMRMetal dialkyl diselenophosphates. Part 6. For part 5, see ref. 21.
• Authors of publication: Liu, Chen-Wei; Hung, Chiu-Mine; Wang, Ju-Chung; Keng, Tai-Chiun
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2002
• Journal issue: 18
• Pages of publication: 3482
• a: 14.3367 ± 0.0008 Å
• b: 23.2385 ± 0.0013 Å
• c: 24.3538 ± 0.0014 Å
• α: 90°
• β: 91.67 ± 0.001°
• γ: 90°
• Cell volume: 8110.3 ± 0.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0695
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.1071
• Weighted residual factors for all reflections included in the refinement: 0.1167
• Goodness-of-fit parameter for all reflections included in the refinement: 1.177
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No