Information card for entry 7025196

Structure parameters

• Formula: C43 H31 N9 Zn
• Calculated formula: C43 H31 N9 Zn
• SMILES: c12c3ccccc3c3n2[Zn]24([CH]5=C(C=CC=C5N=c5c6ccccc6c(n45)=NC4=CC=CC(=[CH]24)[N]1)[N]3)[n]1ccccc1.c1ccccn1.n1ccccc1
• Title of publication: Zinc complexes of the carbahemiporphyrazines.
• Authors of publication: Bonner, Emily S.; Engle, James T.; Sripothongak, Saovalak; Ziegler, Christopher J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 8
• Pages of publication: 1932 - 1934
• a: 16.659 ± 0.003 Å
• b: 12.527 ± 0.002 Å
• c: 17.482 ± 0.003 Å
• α: 90°
• β: 111.489 ± 0.003°
• γ: 90°
• Cell volume: 3394.7 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.1044
• Residual factor for significantly intense reflections: 0.0706
• Weighted residual factors for significantly intense reflections: 0.1919
• Weighted residual factors for all reflections included in the refinement: 0.2159
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No