Information card for entry 7012948

Structure parameters

• Formula: C20 H26 B N6 O4 Re S3
• Calculated formula: C20 H26 B N6 O4 Re S3
• SMILES: [Re]12([S]=C3N(C=CN3C)[B](N3C(=[S]1)N(C=C3)C)(N1C(=[S]2)N(C=C1)C)C)(C#[O])(C#[O])C#[O].O1CCCC1
• Title of publication: Rhenium(I) tris(carbonyl) complexes with soft scorpionates
• Authors of publication: Raquel Garcia; António Paulo; Ângela Domingos; Isabel Santos
• Journal of publication: Dalton Trans.
• Year of publication: 2003
• Journal issue: 13
• Pages of publication: 2757 - 2760
• a: 14.053 ± 0.003 Å
• b: 15.03 ± 0.003 Å
• c: 15.128 ± 0.003 Å
• α: 74.08 ± 0.02°
• β: 68.28 ± 0.02°
• γ: 63.49 ± 0.01°
• Cell volume: 2633.3 ± 1 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: 0.1222
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for all reflections: 0.1302
• Weighted residual factors for significantly intense reflections: 0.0908
• Goodness-of-fit parameter for all reflections: 1.066
• Goodness-of-fit parameter for significantly intense reflections: 1.128
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No