Information card for entry 7126588

Structure parameters

• Formula: C11 H9 N5
• Calculated formula: C11 H9 N5
• SMILES: c1cc(/N=C2/c3c(cccc3)C(N)=N2)[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: 11.6141 ± 0.0005 Å
• b: 12.7038 ± 0.0005 Å
• c: 13.4922 ± 0.0006 Å
• α: 90°
• β: 99.08 ± 0.003°
• γ: 90°
• Cell volume: 1965.74 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.053
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1266
• Weighted residual factors for all reflections included in the refinement: 0.1336
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No