Information card for entry 7021382

Structure parameters

• Formula: C20 H34 Br2 Hg N6 O2
• Calculated formula: C20 H34 Br2 Hg N6 O2
• SMILES: C1(=O)N(C=CC(=[N]1[Hg]([N]1C(=O)N(C=CC=1N)CCCCCC)(Br)Br)N)CCCCCC
• Title of publication: Experimental and theoretical studies on the coordination chemistry of the N(1)-hexyl substituted pyrimidines (uracil, 5-fluorouracil and cytosine).
• Authors of publication: Barceló-Oliver, Miquel; Baquero, Beatriz Adriana; Bauzá, Antonio; García-Raso, Angel; Vich, Roberto; Mata, Ignasi; Molins, Elies; Terrón, Angel; Frontera, Antonio
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 21
• Pages of publication: 7631 - 7642
• a: 9.577 ± 0.004 Å
• b: 10.269 ± 0.004 Å
• c: 27.27 ± 0.05 Å
• α: 90°
• β: 96.83 ± 0.04°
• γ: 90°
• Cell volume: 2663 ± 5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.2223
• Residual factor for significantly intense reflections: 0.1188
• Weighted residual factors for significantly intense reflections: 0.3104
• Weighted residual factors for all reflections included in the refinement: 0.345
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No