Information card for entry 7126590

Structure parameters

• Formula: C22 H15 N9
• Calculated formula: C22 H15 N9
• SMILES: c1cc([nH]n1)N=c1c2ccccc2c(n1)N=c1c2ccccc2c([nH]1)=Nc1cc[nH]n1
• 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: 4.579 ± 0.006 Å
• b: 17.112 ± 0.013 Å
• c: 23.46 ± 0.016 Å
• α: 90°
• β: 93.02 ± 0.08°
• γ: 90°
• Cell volume: 1836 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.1127
• Residual factor for significantly intense reflections: 0.0674
• Weighted residual factors for significantly intense reflections: 0.1725
• Weighted residual factors for all reflections included in the refinement: 0.1976
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No