Information card for entry 4324389

Structure parameters

• Formula: C20 H13 N6 O3 Re
• Calculated formula: C20 H13 N6 O3 Re
• SMILES: [Re]1(n2nc(nn2)c2ccccc2)([n]2c(cccc2)c2[n]1cccc2)(C#[O])(C#[O])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: 11.5585 ± 0.0004 Å
• b: 9.2 ± 0.0003 Å
• c: 35.814 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3808.4 ± 0.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.175
• Residual factor for significantly intense reflections: 0.0656
• Weighted residual factors for significantly intense reflections: 0.121
• Weighted residual factors for all reflections included in the refinement: 0.1593
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No