Information card for entry 7025198

Structure parameters

• Formula: C45 H50 N7 O Zn
• Calculated formula: C42 H43 N7 O Zn
• SMILES: c12c3ccccc3c3n1[Zn]1(n4c(c5ccccc5c4=Nc4cccc(c4)N=2)=NC2c4c(C(CC)(N=3)[N]1=2)cccc4)[O]1CCCC1.CCCCCC
• 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: 17.968 ± 0.006 Å
• b: 13.937 ± 0.004 Å
• c: 15.456 ± 0.005 Å
• α: 90°
• β: 94.326 ± 0.006°
• γ: 90°
• Cell volume: 3859 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0762
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1127
• Weighted residual factors for all reflections included in the refinement: 0.1184
• Goodness-of-fit parameter for all reflections included in the refinement: 0.881
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No