Information card for entry 7102206

Structure parameters

• Formula: C55 H41 Co N12
• Calculated formula: C50 H36 Co N11
• SMILES: C12c3ccccc3C3N1[Co]14(c5c(cccc5N=2)NC2c5c(C(=Nc6c7c(c(N=3)n16)cccc7)[N]4=2)cccc5)([n]1ccccc1)[n]1ccccc1.c1ccccn1.c1ccccn1
• Title of publication: Co(II) and Co(III) complexes of m-benziphthalocyanine
• Authors of publication: Çetin, Anıl; Sripothongnak, Saovalak; Kawa, Michael; Durfee, William S.; Ziegler, Christopher J.
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2007
• Journal issue: 41
• Pages of publication: 4289 - 4290
• a: 9.9002 ± 0.0016 Å
• b: 10.0469 ± 0.0016 Å
• c: 44.85 ± 0.007 Å
• α: 90°
• β: 93.7 ± 0.003°
• γ: 90°
• Cell volume: 4451.8 ± 1.2 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1369
• Residual factor for significantly intense reflections: 0.076
• Weighted residual factors for significantly intense reflections: 0.1626
• Weighted residual factors for all reflections included in the refinement: 0.1835
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No