Information card for entry 7247037

Structure parameters

• Formula: C69 H50 Cl2 Cr Ir4 N8 O11 Sn
• Calculated formula: C69 H50 Cl2 Cr Ir4 N8 O11 Sn
• SMILES: [Sn]123([n]4c5N=c6n3c(=Nc3[n]2c(=Nc2n1c(N=c4c1c5cccc1)c1c2cccc1)c1c3cccc1)c1c6cccc1)[Ir]1234([Ir]56([Ir]1([Ir]25(C6=O)(C4=O)(C#[O])C#[O])(C#[O])(C#[O])C#[O])(C3=O)(C#[O])C#[O])C#[O].[Cr]12345678([c]9([c]4([c]3([c]2([c]19C)C)C)C)C)[c]1([c]5([c]6([c]7([c]81C)C)C)C)C.Clc1c(Cl)cccc1
• 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: 16.9638 ± 0.0003 Å
• b: 19.8243 ± 0.0003 Å
• c: 19.9815 ± 0.0003 Å
• α: 90°
• β: 96.196 ± 0.001°
• γ: 90°
• Cell volume: 6680.43 ± 0.19 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 8
• 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: 0.0428
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0535
• Weighted residual factors for all reflections included in the refinement: 0.0569
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No