Information card for entry 1549444

Structure parameters

• Formula: C9 H6 N3 O8 Re
• Calculated formula: C9 H6 N3 O8 Re
• SMILES: CN1C(=O)N(C(=O)C2[N]([Re]([OH2])(OC1=2)(C#[O])(C#[O])C#[O])=O)C
• Title of publication: Complexes with 6-amino-5-nitroso-2-thiouracil and violuric acid derivatives containing the fac-ReI(CO)3 core: Synthesis, XRD structural and photoluminescence characterization
• Authors of publication: Illán-Cabeza, Nuria A.; García-García, Antonio R.; Moreno-Carretero, Miguel N.
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2011
• Journal volume: 366
• Journal issue: 1
• Pages of publication: 262
• a: 6.2583 ± 0.0013 Å
• b: 8.4997 ± 0.0011 Å
• c: 11.785 ± 0.002 Å
• α: 83.368 ± 0.016°
• β: 88.532 ± 0.015°
• γ: 77.142 ± 0.013°
• Cell volume: 607.08 ± 0.18 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0379
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0819
• Weighted residual factors for all reflections included in the refinement: 0.0842
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No