Information card for entry 4349344

Structure parameters

• Formula: C22 H19 Cl N5 O4 Re
• Calculated formula: C22 H19 Cl N5 O4 Re
• SMILES: [Re]1(Cl)([n]2c(N=c3c4ccccc4c(N)[n]13)[nH]c1c2cccc1)(C#[O])(C#[O])C#[O].O1CCCC1
• 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: 11.2046 ± 0.001 Å
• b: 14.4386 ± 0.0014 Å
• c: 14.7316 ± 0.0013 Å
• α: 68.906 ± 0.003°
• β: 79.798 ± 0.003°
• γ: 79.828 ± 0.004°
• Cell volume: 2171.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0261
• Residual factor for significantly intense reflections: 0.0245
• Weighted residual factors for significantly intense reflections: 0.0626
• Weighted residual factors for all reflections included in the refinement: 0.0647
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No