Information card for entry 7034690

Structure parameters

• Formula: C11 H13 N2 O4 Re
• Calculated formula: C11 H13 N2 O4 Re
• SMILES: n1(c[n+](cc1)C)Cc1ccccc1.[Re](=O)(=O)(=O)[O-]
• Title of publication: Influence of substituents on cation-anion contacts in imidazolium perrhenates.
• Authors of publication: Reich, Robert M.; Cokoja, Mirza; Markovits, Iulius I. E.; Münchmeyer, Christian J; Kaposi, Marlene; Pöthig, Alexander; Herrmann, Wolfgang A.; Kühn, Fritz E
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 18
• Pages of publication: 8669 - 8677
• a: 5.8129 ± 0.0001 Å
• b: 11.4171 ± 0.0001 Å
• c: 19.4879 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1293.34 ± 0.03 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0203
• Residual factor for significantly intense reflections: 0.0183
• Weighted residual factors for significantly intense reflections: 0.0314
• Weighted residual factors for all reflections included in the refinement: 0.0319
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No