Information card for entry 7714901

Structure parameters

• Formula: C6 H12 N2 O4
• Calculated formula: C6 H12 N2 O4
• SMILES: O=C([O-])c1n(c[n+](c1)C)C.O.O
• Title of publication: Synthesis of N-heterocyclic carbene gold(I) complexes from the marine betaine 1,3-dimethylimidazolium-4-carboxylate.
• Authors of publication: Mahdavi, Seyedeh Mahbobeh; Bockfeld, Dirk; Büssing, Rolf; Karge, Bianka; Bannenberg, Thomas; Frank, René; Brönstrup, Mark; Ott, Ingo; Tamm, Matthias
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 5
• Pages of publication: 1942 - 1946
• a: 4.8157 ± 0.0001 Å
• b: 17.5289 ± 0.0003 Å
• c: 10.0642 ± 0.0002 Å
• α: 90°
• β: 98.656 ± 0.002°
• γ: 90°
• Cell volume: 839.88 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0474
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1439
• Weighted residual factors for all reflections included in the refinement: 0.1475
• Goodness-of-fit parameter for all reflections included in the refinement: 1.143
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No