Information card for entry 7049311

Structure parameters

• Formula: C86 H102 Cl4 N16 Na2 O12 Sn
• Calculated formula: C86 H102 Cl4 N16 Na2 O12 Sn
• SMILES: [O]12CC[N]34CC[O]5CC[O]6CC[N]78CC[O](CC1)[Na]124568[O](CC3)CC[O]1CC7.[Na]1234567[N]89CC[O]2CC[O]1CC[N]7(CC[O]3CC[O]4CC9)CC[O]5CC[O]6CC8.[Sn]123(n4cncc4)(n4cncc4)[n]4c5=Nc6n1c(N=c1c7c(c(N=c8c9c(c(=Nc4c4c5cccc4)n28)cccc9)[n]31)cccc7)c1ccccc61.Clc1c(Cl)cccc1.Clc1c(Cl)cccc1
• Title of publication: Coordination-induced metal-to-macrocycle charge transfer and effect of cations on reorientation of the CN ligand in the {SnL₂Mac}^2- dianions (L = CN^-, OCN^-, Im^-; Mac = phthalo- or naphthalocyanine).
• Authors of publication: Konarev, Dmitri V.; Kuzmin, Alexey V.; Shestakov, Alexander F.; Khasanov, Salavat S.; Lyubovskaya, Rimma N.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2019
• Journal volume: 48
• Journal issue: 15
• Pages of publication: 4961 - 4972
• a: 14.5732 ± 0.0003 Å
• b: 14.8407 ± 0.0003 Å
• c: 20.6425 ± 0.0003 Å
• α: 101.949 ± 0.002°
• β: 90.676 ± 0.001°
• γ: 101.671 ± 0.002°
• Cell volume: 4270.73 ± 0.15 ų
• Cell temperature: 121 ± 6 K
• Ambient diffraction temperature: 121 ± 1 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0471
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0779
• Weighted residual factors for all reflections included in the refinement: 0.0846
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No