Information card for entry 7021287

Structure parameters

• Formula: C70 H90 Cl2 N9
• Calculated formula: C70 H90 Cl2 N9
• Title of publication: Molecular structure, optical and magnetic properties of metal-free phthalocyanine radical anions in crystalline salts (H2Pc˙(-))(cryptand[2,2,2][Na(+)])·1.5C6H4Cl2 and (H2Pc˙(-))(TOA(+))·C6H4Cl2 (TOA(+) is tetraoctylammonium cation).
• Authors of publication: Konarev, Dmitri V.; Zorina, Leokadiya V.; Khasanov, Salavat S.; Litvinov, Aleksey L.; Otsuka, Akihiro; Yamochi, Hideki; Saito, Gunzi; Lyubovskaya, Rimma N.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 19
• Pages of publication: 6810 - 6816
• a: 16.1492 ± 0.0011 Å
• b: 23.969 ± 0.0015 Å
• c: 32.223 ± 0.002 Å
• α: 90°
• β: 90.537 ± 0.007°
• γ: 90°
• Cell volume: 12472.3 ± 1.4 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 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: 0.1693
• Residual factor for significantly intense reflections: 0.0988
• Weighted residual factors for significantly intense reflections: 0.2587
• Weighted residual factors for all reflections included in the refinement: 0.2983
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No