Information card for entry 7019238

Structure parameters

• Formula: C48 H48 Br2 N12 O9 Ru
• Calculated formula: C48 H48 Br2 N12 O9 Ru
• SMILES: [Ru]12345[n]6cc(C(=O)NCCNC(=O)c7cc(cc(c7)C(=O)NCCNC(=O)c7c[n]4c(cc7)c4cccc[n]54)C(=O)NCCNC(=O)c4c[n]2c(cc4)c2cccc[n]32)ccc6c2cccc[n]12.[Br-].[Br-].O.O.O
• Title of publication: Ruthenium cryptates with an unusual selectivity for nitrate.
• Authors of publication: Baker, Naomi C. A.; Fletcher, Nicholas C.; Horton, Peter N.; Hursthouse, Michael B.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 23
• Pages of publication: 7005 - 7012
• a: 12.9778 ± 0.0008 Å
• b: 15.1648 ± 0.0011 Å
• c: 18.1787 ± 0.0014 Å
• α: 101.915 ± 0.003°
• β: 98.313 ± 0.004°
• γ: 92.738 ± 0.004°
• Cell volume: 3452.7 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1336
• Residual factor for significantly intense reflections: 0.0958
• Weighted residual factors for significantly intense reflections: 0.2304
• Weighted residual factors for all reflections included in the refinement: 0.2493
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No