Information card for entry 4078967

Structure parameters

• Formula: C12 H16 N2 O3
• Calculated formula: C12 H16 N2 O3
• SMILES: c1(ccncc1)C(=O)N[C@H](C(=O)OC)C(C)C
• Title of publication: Bioconjugated Rhenium(I) Complexes with Amino Acid Derivatives: Synthesis, Photophysical Properties, and Cell Imaging Studies
• Authors of publication: Fernández-Moreira, Vanesa; Ortego, M. Lourdes; Williams, Catrin F.; Coogan, Michael P.; Villacampa, M. Dolores; Gimeno, M. Concepción
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 16
• Pages of publication: 5950
• a: 9.5328 ± 0.001 Å
• b: 10.7889 ± 0.0011 Å
• c: 11.9834 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1232.5 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0365
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0758
• Weighted residual factors for all reflections included in the refinement: 0.0775
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No