Information card for entry 7705849

Structure parameters

• Formula: C65 H64 K N9 O6 Sn
• Calculated formula: C65 H64 K N9 O6 Sn
• SMILES: [Sn]123([n]4c5C(c6[n]3c(=C(c3[n]2c(=C(c2n1c(C(=c4cc5)c1ccccc1)cc2)c1ccccc1)cc3)c1ccccc1)cc6)(c1ccccc1)C#N)(C#N)C#[N][K]1234567[O]8CC[N]96CC[O]2CC[O]3CC[N]7(CC[O]1CC8)CC[O]5CC[O]4CC9
• Title of publication: Reaction of Ga^IIIClPc, Sn^IVCl₂TPP and B^IIIClSubPc with cyanide anions: reduction of macrocycles <i>vs.</i> formation of cyano-containing macrocyclic anions.
• Authors of publication: Konarev, Dmitri V.; Kuzmin, Alexey V.; Shestakov, Alexander F.; Rompanen, Ivan A.; Lyubovskaya, Rimma N.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 46
• Pages of publication: 16801 - 16812
• a: 13.0694 ± 0.0003 Å
• b: 23.4397 ± 0.0006 Å
• c: 18.9431 ± 0.0004 Å
• α: 90°
• β: 94.49 ± 0.002°
• γ: 90°
• Cell volume: 5785.3 ± 0.2 ų
• Cell temperature: 124 ± 7 K
• Ambient diffraction temperature: 124 ± 7 K
• Number of distinct elements: 6
• 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: 0.0522
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0687
• Weighted residual factors for all reflections included in the refinement: 0.0742
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No