Information card for entry 7052598

Structure parameters

• Formula: C24 H25.4 N6 O2.7
• Calculated formula: C24 H24 N6 O2
• SMILES: c1(c2ccccc2c(n1)=Nc1cc(ccc1)N=c1c2ccccc2c([nH]1)=N)N.CO.CO
• Title of publication: Hydroxybenziphthalocyanines: non-aromatic phthalocyanine analogues that exhibit strong UV-visible absorptions
• Authors of publication: Costa, Roshinee; Schick, Andrew J.; Paul, Nathan B.; Durfee, William S.; Ziegler, Christopher J.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2011
• Journal volume: 35
• Journal issue: 4
• Pages of publication: 794
• a: 7.6457 ± 0.0016 Å
• b: 9.891 ± 0.002 Å
• c: 15.431 ± 0.003 Å
• α: 97.881 ± 0.003°
• β: 101.751 ± 0.003°
• γ: 93.578 ± 0.003°
• Cell volume: 1126.8 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0611
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1443
• Weighted residual factors for all reflections included in the refinement: 0.1511
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No