Information card for entry 7030018

Structure parameters

• Formula: C42 H68 Ag6 N12 O7 Se6
• Calculated formula: C42 H66 Ag6 N12 O7 Se6
• SMILES: c12[n](c(cc(C)n1)C)[Ag]13[Ag]45[Se]2[Ag]26[n]7c(nc(cc7C)C)[Se]1[Ag]12[n]2c(nc(cc2C)C)[Se]6[Ag]26[n]7c(nc(cc7C)C)[Se]1[Ag]2([n]1c(nc(cc1C)C)[Se]46)[Se]3c1[n]5c(cc(C)n1)C.OC.O.CO.CO.CO.CO.CO
• Title of publication: Synthesis, structures and DFT calculations of 2-(4,6-dimethyl pyrimidyl)selenolate complexes of Cu(i), Ag(i) and Au(i) and their conversion into metal selenide nanocrystals.
• Authors of publication: Sharma, Rakesh K.; Wadawale, Amey; Kedarnath, G.; Manna, Debashree; Ghanty, Tapan K.; Vishwanadh, B.; Jain, Vimal K.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 17
• Pages of publication: 6525 - 6535
• a: 22.157 ± 0.006 Å
• b: 22.157 ± 0.006 Å
• c: 22.197 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 9437 ± 4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 167
• Hermann-Mauguin space group symbol: R -3 c :H
• Hall space group symbol: -R 3 2"c
• Residual factor for all reflections: 0.1536
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0713
• Weighted residual factors for all reflections included in the refinement: 0.0968
• Goodness-of-fit parameter for all reflections included in the refinement: 0.928
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No