Information card for entry 4324392

Structure parameters

• Formula: C23 H13 N6 O4 Re
• Calculated formula: C23 H13 N6 O4 Re
• SMILES: [Re]1(C#[O])(C#[O])(C#[O])([n]2c3c(ccc2)ccc2c3[n]1ccc2)n1nc(nn1)c1ccc(cc1)C=O
• Title of publication: Synthesis, Structural, and Photophysical Investigation of Diimine Triscarbonyl Re(I) Tetrazolato Complexes.
• Authors of publication: Melissa V. Werrett; Daniel Chartrand; Julian D. Gale; Garry S. Hanan; Jonathan G. MacLellan; Massimiliano Massi; Sara Muzzioli; Paolo Raiteri; Brian W. Skelton; Morry Silberstein; Stefano Stagni
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 1229 - 1241
• a: 9.6886 ± 0.0005 Å
• b: 10.7874 ± 0.0003 Å
• c: 20.4181 ± 0.0018 Å
• α: 90°
• β: 95.615 ± 0.007°
• γ: 90°
• Cell volume: 2123.8 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.068
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0414
• Weighted residual factors for all reflections included in the refinement: 0.0445
• Goodness-of-fit parameter for all reflections included in the refinement: 0.786
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No