Information card for entry 4346565

Structure parameters

• Formula: C15 H11 Br N3 O3 Re
• Calculated formula: C15 H11 Br N3 O3 Re
• SMILES: c1cccc2[n]1[Re](C#[O])(C#[O])(C#[O])([N](=Cc1ccccc1)N2)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: 6.6211 ± 0.0008 Å
• b: 9.0414 ± 0.0011 Å
• c: 13.712 ± 0.0016 Å
• α: 78.333 ± 0.002°
• β: 80.9 ± 0.002°
• γ: 81.019 ± 0.002°
• Cell volume: 787.21 ± 0.16 ų
• Cell temperature: 130 ± 0.2 K
• Ambient diffraction temperature: 130 ± 0.2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0491
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.121
• Weighted residual factors for all reflections included in the refinement: 0.1226
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No