Information card for entry 7011780

Structure parameters

• Formula: C21 H13 N2 O5 Re
• Calculated formula: C21 H13 N2 O5 Re
• SMILES: [Re]1([n]2c(oc3ccccc23)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: 9.517 ± 0.002 Å
• b: 15.171 ± 0.003 Å
• c: 13.697 ± 0.003 Å
• α: 90°
• β: 104.77 ± 0.03°
• γ: 90°
• Cell volume: 1912.3 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.066
• Residual factor for significantly intense reflections: 0.0601
• Weighted residual factors for all reflections: 0.1732
• Weighted residual factors for significantly intense reflections: 0.1577
• Goodness-of-fit parameter for all reflections: 1.141
• Goodness-of-fit parameter for significantly intense reflections: 1.142
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No