Information card for entry 4346563

Structure parameters

• Formula: C16 H13 Br N3 O4 Re
• Calculated formula: C16 H13 Br N3 O4 Re
• SMILES: c1(ccc(cc1)OC)C=[N]1Nc2cccc[n]2[Re]1(C#[O])(C#[O])(C#[O])Br
• Title of publication: Toward hypoxia-selective rhenium and technetium tricarbonyl complexes.
• Authors of publication: North, Andrea J.; Hayne, David J.; Schieber, Christine; Price, Katherine; White, Anthony R.; Crouch, Peter J.; Rigopoulos, Angela; O'Keefe, Graeme J; Tochon-Danguy, Henri; Scott, Andrew M.; White, Jonathan M.; Ackermann, Uwe; Donnelly, Paul S.
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 19
• Pages of publication: 9594 - 9610
• a: 17.3618 ± 0.0002 Å
• b: 10.6873 ± 0.0001 Å
• c: 9.4302 ± 0.0001 Å
• α: 90°
• β: 92.241 ± 0.001°
• γ: 90°
• Cell volume: 1748.44 ± 0.03 ų
• Cell temperature: 130 ± 0.2 K
• Ambient diffraction temperature: 130 ± 0.2 K
• Number of distinct elements: 6
• 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: 0.0442
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0997
• Weighted residual factors for all reflections included in the refinement: 0.1027
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No