Information card for entry 4347171

Structure parameters

• Formula: C120 H146 N8 O37 Zn
• Calculated formula: C120 H146 N8 O37 Zn
• SMILES: [Zn]123([OH2])[n]4c5=Nc6n3c(N=c3[n]2c(N=c2n1c(=Nc4c1c5c(OCCCC)c4c(Oc5c(O4)cc4OCCOCCOCCOCCOc4c5)c1OCCCC)c1c(OCCCC)c4c(Oc5c(O4)cc4OCCOCCOCCOCCOc4c5)c(OCCCC)c21)c1c(OCCCC)c2Oc4cc5OCCOCCOCCOCCOc5cc4Oc2c(OCCCC)c31)c1c(OCCCC)c2Oc3cc4OCCOCCOCCOCCOc4cc3Oc2c(OCCCC)c61
• Title of publication: A Molecular Chameleon: Reversible pH- and Cation-Induced Control of the Optical Properties of Phthalocyanine-Based Complexes in the Visible and Near-Infrared Spectral Ranges.
• Authors of publication: Safonova, Evgeniya A.; Martynov, Alexander G.; Nefedov, Sergey E.; Kirakosyan, Gayane A.; Gorbunova, Yulia G.; Tsivadze, Aslan Yu
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 5
• Pages of publication: 2450 - 2459
• a: 15.3014 ± 0.0019 Å
• b: 27.68 ± 0.003 Å
• c: 16.636 ± 0.002 Å
• α: 90°
• β: 105.048 ± 0.002°
• γ: 90°
• Cell volume: 6804.4 ± 1.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1802
• Residual factor for significantly intense reflections: 0.0839
• Weighted residual factors for significantly intense reflections: 0.2112
• Weighted residual factors for all reflections included in the refinement: 0.2674
• Goodness-of-fit parameter for all reflections included in the refinement: 0.979
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No