Information card for entry 1563189

Structure parameters

• Formula: C44 H52 Cd2 N12 O28
• Calculated formula: C44 H36 Cd2 N12 O28
• SMILES: [n]12cccc3ccc4ccc[n]([Cd]561(OC(=[O]5)C1=CC(=O)NC(N1)=[O][Cd]15([n]7cccc8ccc9ccc[n]1c9c78)(OC(=[O]5)C1=CC(=O)NC(N1)=[O]6)([OH2])[OH2])([OH2])[OH2])c4c23.O.O.O.O.O=C1C=C(C(=O)[O-])NC(=O)N1.C(=O)(C1=CC(=O)NC(=O)N1)[O-].O.O.O.O
• Title of publication: Di-, tri-, tetranuclear clusters and polymeric cadmium compounds: Syntheses, structures and fluorescent properties with various linking fashions and high stability of orotates under the condition of strong bases
• Authors of publication: Li, Xing; Bing, Yue; Zha, Mei-Qin; Wang, Dong-Jie; Han, Lei; Cao, Rong
• Journal of publication: Journal of Solid State Chemistry
• Year of publication: 2011
• Journal volume: 184
• Journal issue: 8
• Pages of publication: 1963 - 1971
• a: 9.522 ± 0.0003 Å
• b: 11.879 ± 0.0003 Å
• c: 12.6141 ± 0.0003 Å
• α: 73.082 ± 0.002°
• β: 81.1 ± 0.002°
• γ: 78.073 ± 0.002°
• Cell volume: 1328.75 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0373
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0886
• Weighted residual factors for all reflections included in the refinement: 0.0902
• Goodness-of-fit parameter for all reflections included in the refinement: 1.158
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No