Information card for entry 4349345

Structure parameters

• Formula: C20 H18 Cl N4 O4 Re
• Calculated formula: C20 H18 Cl N4 O4 Re
• SMILES: [Re]1(Cl)([n]2ccccc2N=c2c3ccccc3c(N)[n]12)(C#[O])(C#[O])C#[O].C1COCC1
• 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: 13.82 ± 0.008 Å
• b: 13.687 ± 0.008 Å
• c: 21.516 ± 0.016 Å
• α: 90°
• β: 93.216 ± 0.005°
• γ: 90°
• Cell volume: 4063 ± 5 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: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0333
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.073
• Weighted residual factors for all reflections included in the refinement: 0.0753
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No