Information card for entry 4346570

Structure parameters

• Formula: C45 H39 B N5 O6 Re
• Calculated formula: C45 H39 B N5 O6 Re
• SMILES: c1(ccc(cc1)N(=O)=O)C=[N]1Nc2cccc[n]2[Re]1(C#[O])(C#[O])(C#[O])[n]1ccccc1.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.CO
• 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: 11.9995 ± 0.0001 Å
• b: 22.9282 ± 0.0002 Å
• c: 14.5884 ± 0.0001 Å
• α: 90°
• β: 95.658 ± 0.001°
• γ: 90°
• Cell volume: 3994.11 ± 0.06 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0612
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0778
• Weighted residual factors for all reflections included in the refinement: 0.0819
• Goodness-of-fit parameter for all reflections included in the refinement: 0.883
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No