Information card for entry 4349346

Structure parameters

• Formula: C18 H16 Br N4 O4 Re S
• Calculated formula: C18 H16 Br N4 O4 Re S
• SMILES: Br[Re]1(C#[O])(C#[O])(C#[O])[n]2c(c3ccccc3c2=Nc2[n]1ccs2)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: 7.5308 ± 0.0005 Å
• b: 10.2739 ± 0.0007 Å
• c: 13.1559 ± 0.0009 Å
• α: 80.679 ± 0.003°
• β: 85.321 ± 0.004°
• γ: 89.679 ± 0.004°
• Cell volume: 1001.06 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.045
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0957
• Weighted residual factors for all reflections included in the refinement: 0.0986
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No