Information card for entry 4081030

Structure parameters

• Formula: C14 H14 Br Cl3 N5 O3 Re
• Calculated formula: C14 H14 Br Cl3 N5 O3 Re
• SMILES: [Re]1(Br)(C#[O])(C#[O])(C#[O])[n]2nn(nc2c2[n]1cccc2)C(C)(C)C.C(Cl)(Cl)Cl
• Title of publication: Ligand-Induced Structural, Photophysical, and Electrochemical Variations in Tricarbonyl Rhenium(I) Tetrazolato Complexes
• Authors of publication: Wright, Phillip J.; Affleck, Mark G.; Muzzioli, Sara; Skelton, Brian W.; Raiteri, Paolo; Silvester, Debbie S.; Stagni, Stefano; Massi, Massimiliano
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 13
• Pages of publication: 3728
• a: 8.656 ± 0.0002 Å
• b: 18.1418 ± 0.0002 Å
• c: 13.205 ± 0.0004 Å
• α: 90°
• β: 92.829 ± 0.003°
• γ: 90°
• Cell volume: 2071.13 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.04
• Residual factor for significantly intense reflections: 0.0229
• Weighted residual factors for significantly intense reflections: 0.0388
• Weighted residual factors for all reflections included in the refinement: 0.0403
• Goodness-of-fit parameter for all reflections included in the refinement: 0.921
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No