Information card for entry 4116237

Structure parameters

• Formula: C18 H24 B N6 O4 Re S2
• Calculated formula: C18 H24 B N6 O4 Re S2
• SMILES: [Re]1([S]=c2n(ccn2C)[BH2]n2c(=[S]1)n(cc2)C)([n]1cc[nH]c1)(C#[O])(C#[O])C#[O].O1CCCC1
• Title of publication: Re and Tc Complexes Containing B-H...M Agostic Interactions as Building Blocks for the Design of Radiopharmaceuticals
• Authors of publication: Raquel Garcia; António Paulo; Ângela Domingos; Isabel Santos; Kirstin Ortner; Roger Alberto
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2000
• Journal volume: 122
• Pages of publication: 11240 - 11241
• a: 10.244 ± 0.003 Å
• b: 11.045 ± 0.003 Å
• c: 11.77 ± 0.002 Å
• α: 89.648 ± 0.013°
• β: 89.426 ± 0.012°
• γ: 65.78 ± 0.02°
• Cell volume: 1214.4 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1149
• Residual factor for significantly intense reflections: 0.0677
• Weighted residual factors for all reflections: 0.1769
• Weighted residual factors for significantly intense reflections: 0.1243
• Goodness-of-fit parameter for all reflections: 1.074
• Goodness-of-fit parameter for significantly intense reflections: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No