Information card for entry 7062381

Structure parameters

• Formula: C71 H43 Cl20 Cr Fe N8 O2 Sn
• Calculated formula: C59 H35 Cl16 Cr Fe N8 O2 Sn
• SMILES: c12=Nc3c4c(c5N=c6c7c(c8N=c9c%10c(c%11=Nc(c%12c1c(c(c(c%12Cl)Cl)Cl)Cl)[n]2[Sn]([Fe]12%12%13([cH]%14[cH]%13[cH]%12[cH]2[cH]1%14)(C#[O])C#[O])(n9%11)([n]68)n35)c(c(c(c%10Cl)Cl)Cl)Cl)c(c(c(c7Cl)Cl)Cl)Cl)c(c(c(c4Cl)Cl)Cl)Cl.[c]12([c]3([c]4([c]5([c]1(C)[Cr]16782345[c]2([c]1([c]6([c]7([c]82C)C)C)C)C)C)C)C)C
• Title of publication: Heterotrimetallic paramagnetic complex of ring reduced tin(ii) hexadecachlorophthalocyanine
• Authors of publication: Romanenko, Nikita R.; Faraonov, Maxim A.; Osipov, Nikita G.; Kuzmin, Alexey V.; Khasanov, Salavat S.; Otsuka, Akihiro; Yamochi, Hideki; Kitagawa, Hiroshi; Konarev, Dmitri V.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2023
• Journal volume: 47
• Journal issue: 14
• Pages of publication: 6924 - 6931
• a: 18.8458 ± 0.0006 Å
• b: 29.6617 ± 0.0011 Å
• c: 27.42 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 15327.7 ± 1 ų
• Cell temperature: 150 ± 0.14 K
• Ambient diffraction temperature: 150.15 K
• Number of distinct elements: 8
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.1562
• Residual factor for significantly intense reflections: 0.097
• Weighted residual factors for significantly intense reflections: 0.2385
• Weighted residual factors for all reflections included in the refinement: 0.2776
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No