Information card for entry 7030017

Structure parameters

• Formula: C36 H44 Cu6 N12 O Se6
• Calculated formula: C36 H42 Cu6 N12 O Se6
• 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: 12.0837 ± 0.0019 Å
• b: 18.286 ± 0.005 Å
• c: 12.1 ± 0.0013 Å
• α: 90°
• β: 107.492 ± 0.011°
• γ: 90°
• Cell volume: 2550 ± 0.9 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• 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: 0.2159
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.1148
• Weighted residual factors for all reflections included in the refinement: 0.1592
• Goodness-of-fit parameter for all reflections included in the refinement: 0.96
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No