Information card for entry 4349343

Structure parameters

• Formula: C14 H8 Cl N4 O3 Re S
• Calculated formula: C14 H8 Cl N4 O3 Re S
• SMILES: c1(c2ccccc2c2[n]1[Re](C#[O])(C#[O])(C#[O])(Cl)[n]1c(N=2)scc1)N
• 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: 13.6015 ± 0.0008 Å
• b: 7.9204 ± 0.0005 Å
• c: 22.5448 ± 0.0013 Å
• α: 90°
• β: 103.904 ± 0.002°
• γ: 90°
• Cell volume: 2357.6 ± 0.2 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: 0.0496
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.127
• Weighted residual factors for all reflections included in the refinement: 0.1289
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No