Information card for entry 4084995

Structure parameters

• Formula: C21 H33 Na O10
• Calculated formula: C21 H33 Na O10
• SMILES: C12=C(O[Na]34567([O]=C(C1=CC=C2)OC)[O]1CC[O]3CC[O]4CC[O]5CC[O]6CC[O]7CC1)OC
• 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: 12.8823 ± 0.0006 Å
• b: 10.4707 ± 0.0004 Å
• c: 18.445 ± 0.0009 Å
• α: 90°
• β: 108.525 ± 0.005°
• γ: 90°
• Cell volume: 2359.1 ± 0.2 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 4
• 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: 0.0672
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1121
• Weighted residual factors for all reflections included in the refinement: 0.1247
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No