Information card for entry 4349347

Structure parameters

• Formula: C20 H18 Br N4 O4 Re
• Calculated formula: C20 H18 Br N4 O4 Re
• SMILES: Br[Re]1(C#[O])(C#[O])(C#[O])[n]2c(c3ccccc3c2=Nc2cccc[n]12)N.C1CCCO1
• Title of publication: Re(CO)₃-Templated Synthesis of Semihemiporphyrazines.
• Authors of publication: Osinski, Allen J.; Blesener, Tanner; Hasheminasab, Abed; Holstrom, Cole; Nemykin, Victor N.; Herrick, Richard S.; Ziegler, Christopher J.
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 24
• Pages of publication: 12527 - 12530
• a: 25.0765 ± 0.0012 Å
• b: 13.8489 ± 0.0007 Å
• c: 13.825 ± 0.0008 Å
• α: 90°
• β: 120.778 ± 0.002°
• γ: 90°
• Cell volume: 4125 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0287
• Residual factor for significantly intense reflections: 0.0258
• Weighted residual factors for significantly intense reflections: 0.0623
• Weighted residual factors for all reflections included in the refinement: 0.0643
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No