Information card for entry 7126592

Structure parameters

• Formula: C22 H13 Cu N9
• Calculated formula: C22 H13 Cu N9
• SMILES: c1cc2N=c3c4ccccc4c4n3[Cu]3([n]2[nH]1)[n]1c(N=4)c2ccccc2c1=Nc1ccnn31
• 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: 4.6467 ± 0.0004 Å
• b: 16.7271 ± 0.0017 Å
• c: 23.289 ± 0.002 Å
• α: 90°
• β: 92.885 ± 0.007°
• γ: 90°
• Cell volume: 1807.9 ± 0.3 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: 0.0851
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1239
• Weighted residual factors for all reflections included in the refinement: 0.1454
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No