Information card for entry 7247033

Structure parameters

• Formula: C42 H31 Cl2 Ir N8 Sn
• Calculated formula: C42 H31 Cl2 Ir N8 Sn
• SMILES: [Ir]1234([Sn]567[n]8c9=Nc%10n7c(N=c7[n]6c(N=c6n5c(=Nc8c5c9cccc5)c5ccccc65)c5ccccc75)c5ccccc%105)(Cl)(Cl)[c]5([c]1([c]2([c]3([c]45C)C)C)C)C
• Title of publication: Synthesis, structure and properties of coordination complexes of tin(ii) phthalocyanine and naphthalocyanine with transition metal fragments
• Authors of publication: Faraonov, Maxim A.; Yudanova, Evgeniya I.; Kuzmin, Alexey V.; Khasanov, Salavat S.; Troyanov, Sergey I.; Otsuka, Akihiro; Yamochi, Hideki; Kitagawa, Hiroshi; Konarev, Dmitri V.
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 33
• Pages of publication: 4620 - 4637
• a: 12.8043 ± 0.0008 Å
• b: 11.4261 ± 0.0007 Å
• c: 25.2186 ± 0.0017 Å
• α: 90°
• β: 103.808 ± 0.006°
• γ: 90°
• Cell volume: 3582.9 ± 0.4 ų
• Cell temperature: 100 ± 0.8 K
• Ambient diffraction temperature: 100 ± 0.8 K
• Number of distinct elements: 6
• 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: 0.1271
• Residual factor for significantly intense reflections: 0.0724
• Weighted residual factors for significantly intense reflections: 0.1171
• Weighted residual factors for all reflections included in the refinement: 0.1364
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No