Information card for entry 7016914

Structure parameters

• Formula: C23 H18 Br N4 O4 Re
• Calculated formula: C23 H18 Br N4 O4 Re
• SMILES: C(#[O])[Re]1(C#[O])(C#[O])([n]2c(C(c3cccc[n]13)NC(=O)c1ccccc1)cccc2)Br.CC#N
• Title of publication: Studies of the reactions of tripodal pyridine-containing ligands with Re(CO)(5)Br leading to rheniumtricarbonyl complexes with potential biomedical applications.
• Authors of publication: Griffiths, D. Vaughan; Cheong, Yuen-Ki; Duncanson, Philip; Motevalli, Majid
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 39
• Pages of publication: 10215 - 10228
• a: 7.602 ± 0.003 Å
• b: 12.208 ± 0.008 Å
• c: 13.094 ± 0.005 Å
• α: 74.81 ± 0.04°
• β: 80.92 ± 0.04°
• γ: 94.31 ± 0.06°
• Cell volume: 1149.4 ± 1 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 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: 0.0403
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0773
• Weighted residual factors for all reflections included in the refinement: 0.0799
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No