Information card for entry 4116235

Structure parameters

• Formula: C11 H12 B N4 O3 Re S2
• Calculated formula: C14 H12 B N4 O3 Re S2
• SMILES: [BH]12N3C(N(C=C3)C)=[S][Re](C#[O])([H]1)(C#[O])(C#[O])[S]=C1N2C=CN1C.c1ccccc1
• 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: 17.372 ± 0.002 Å
• b: 6.8151 ± 0.0007 Å
• c: 15.17 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1796 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 58
• Hermann-Mauguin space group symbol: P n n m
• Hall space group symbol: -P 2 2n
• Residual factor for all reflections: 0.0694
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for all reflections: 0.101
• Weighted residual factors for significantly intense reflections: 0.0806
• Goodness-of-fit parameter for all reflections: 1.15
• Goodness-of-fit parameter for significantly intense reflections: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No