Information card for entry 4324393

Structure parameters

• Formula: C22 H15 N6 O4 Re
• Calculated formula: C22 H15 N6 O4 Re
• SMILES: [Re]1([n]2c(cccc2)c2[n]1cccc2)(C#[O])(C#[O])(C#[O])n1nc(nn1)c1ccc(cc1)C(=O)C
• 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: 7.5265 ± 0.0002 Å
• b: 8.4382 ± 0.0002 Å
• c: 16.4431 ± 0.0004 Å
• α: 98.986 ± 0.002°
• β: 96.361 ± 0.002°
• γ: 91.788 ± 0.002°
• Cell volume: 1023.88 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0325
• Residual factor for significantly intense reflections: 0.0253
• Weighted residual factors for significantly intense reflections: 0.0538
• Weighted residual factors for all reflections included in the refinement: 0.0546
• Goodness-of-fit parameter for all reflections included in the refinement: 0.968
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No