Information card for entry 7011781

Structure parameters

• Formula: C21 H13 N2 O4 Re S
• Calculated formula: C21 H13 N2 O4 Re S
• SMILES: [Re]1([n]2c(sc3ccccc23)c2c(cccc2)O1)([n]1ccccc1)(C#[O])(C#[O])C#[O]
• Title of publication: ReI(CO)3+ complexes with N???O??? bidentate ligands
• Authors of publication: Czerwieniec, Rafal; Kapturkiewicz, Andrzej; Anulewicz-Ostrowska, Romana; Nowacki, Jacek
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2002
• Journal issue: 18
• Pages of publication: 3434
• a: 8.749 ± 0.002 Å
• b: 10.111 ± 0.002 Å
• c: 13.891 ± 0.003 Å
• α: 73.11 ± 0.03°
• β: 74.65 ± 0.03°
• γ: 67.79 ± 0.03°
• Cell volume: 1071.8 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0623
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for all reflections: 0.1461
• Weighted residual factors for significantly intense reflections: 0.123
• Goodness-of-fit parameter for all reflections: 1.115
• Goodness-of-fit parameter for significantly intense reflections: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No