Information card for entry 7126591

Structure parameters

• Formula: C24 H21 Co N9 O2
• Calculated formula: C24 H21 Co N9 O2
• SMILES: c1cc2n([Co]34(n5c(c6ccccc6c5=Nc5cc[nH][n]45)=Nc4c5c(c(=N2)[n]34)cccc5)([OH]C)[OH]C)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: 6.8635 ± 0.0003 Å
• b: 23.0498 ± 0.0013 Å
• c: 14.1576 ± 0.0008 Å
• α: 90°
• β: 102.251 ± 0.003°
• γ: 90°
• Cell volume: 2188.8 ± 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: 0.059
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1159
• Weighted residual factors for all reflections included in the refinement: 0.1228
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No