Information card for entry 7247028

Structure parameters

• Formula: C95 H53 Cl8 Mo N16 O2 Sn2
• Calculated formula: C95 H53 Cl8 Mo N16 O2 Sn2
• SMILES: [Sn]123(n4c5=Nc6[n]3c(=Nc3n2c(N=c2[n]1c(N=c4c1c5cccc1)c1ccccc21)c1ccccc31)c1ccccc61)[Mo]1234([Sn]567n8c9=Nc%10[n]7c(=Nc7n6c(N=c6[n]5c(N=c8c5c9cccc5)c5ccccc65)c5ccccc75)c5ccccc%105)([cH]5[cH]1[cH]2[cH]3[cH]45)(C#[O])C#[O].Clc1c(Cl)cccc1.Clc1c(Cl)cccc1.Clc1c(Cl)cccc1.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: 16.45 ± 0.001 Å
• b: 27.473 ± 0.003 Å
• c: 18.743 ± 0.002 Å
• α: 90°
• β: 104.441 ± 0.01°
• γ: 90°
• Cell volume: 8202.9 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.2431
• Residual factor for significantly intense reflections: 0.1281
• Weighted residual factors for significantly intense reflections: 0.3251
• Weighted residual factors for all reflections included in the refinement: 0.3704
• Goodness-of-fit parameter for all reflections included in the refinement: 1.193
• Diffraction radiation wavelength: 0.895 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No