Information card for entry 7126589

Structure parameters

• Formula: C24 H21 N9 O2 Zn
• Calculated formula: C24 H21 N9 O2 Zn
• SMILES: c1cc2N=c3c4ccccc4c4n3[Zn]3([n]2[nH]1)([n]1c(N=4)c2ccccc2c1=Nc1ccnn31)([OH]C)[OH]C
• Title of publication: Biliazine: a ring open phthalocyanine analog with a meso hydrogen bond.
• Authors of publication: Schrage, Briana R.; Nemykin, Victor N.; Ziegler, Christopher J.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 49
• Pages of publication: 6628 - 6631
• a: 6.8862 ± 0.0004 Å
• b: 23.1744 ± 0.0014 Å
• c: 14.2313 ± 0.0008 Å
• α: 90°
• β: 102.434 ± 0.004°
• γ: 90°
• Cell volume: 2217.8 ± 0.2 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: 0.091
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.1083
• Weighted residual factors for all reflections included in the refinement: 0.1229
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No