Information card for entry 7102205

Structure parameters

• Formula: C48 H39 Co N10
• Calculated formula: C45 H32 Co N10
• SMILES: C12c3ccccc3C3[N]=1[Co]14(c5c(cccc5N2)NC2c5c(C(=Nc6c7c(c(N=3)n16)cccc7)[N]4=2)cccc5)[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: 15.4472 ± 0.0015 Å
• b: 18.5201 ± 0.0018 Å
• c: 16.768 ± 0.0017 Å
• α: 90°
• β: 116.181 ± 0.002°
• γ: 90°
• Cell volume: 4304.9 ± 0.7 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: 0.0474
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0992
• Weighted residual factors for all reflections included in the refinement: 0.1033
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No