Information card for entry 4081032

Structure parameters

• Formula: C18 H16 Br2 Cl2 N4 O6 Re2
• Calculated formula: C18 H16 Br2 Cl2 N4 O6 Re2
• SMILES: [Re]12([Br][Re]([Br]1)(C#[O])(C#[O])(C#[O])[n]1[n]2c(n(n1)C(C)(C)C)c1ccccc1)(C#[O])(C#[O])C#[O].C(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: 10.7387 ± 0.0002 Å
• b: 16.7806 ± 0.0002 Å
• c: 14.5656 ± 0.0002 Å
• α: 90°
• β: 104.82 ± 0.002°
• γ: 90°
• Cell volume: 2537.43 ± 0.07 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0267
• Residual factor for significantly intense reflections: 0.0209
• Weighted residual factors for significantly intense reflections: 0.0404
• Weighted residual factors for all reflections included in the refinement: 0.0417
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No