Information card for entry 4084992

Structure parameters

• Formula: C9 H9 Na O4
• Calculated formula: C9 H9 Na O4
• SMILES: c1(C(=O)OC)c(c[cH-]c1)C(=O)OC.[Na+]
• Title of publication: Cyclopentadienyl Chemistry in Water: Synthesis and Properties of Bifunctionalized [(η5-C5H3{COOR}2)M(CO)3] (M = Re and99mTc) Complexes
• Authors of publication: Ursillo, Samer; Can, Daniel; N’Dongo, Harmel W. Peindy; Schmutz, Paul; Spingler, Bernhard; Alberto, Roger
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 23
• Pages of publication: 6945
• a: 5.83673 ± 0.00013 Å
• b: 13.6727 ± 0.0004 Å
• c: 12.0331 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 960.29 ± 0.05 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 4
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0457
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.1002
• Weighted residual factors for all reflections included in the refinement: 0.104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No