Information card for entry 2019129

Structure parameters

• Chemical name: Bis(pyrimidine-5-carboxylato)[tetrakis(4-iodophenyl)porphyrinato]tin(IV) dimethylformamide sesquisolvate
• Formula: C58.5 H40.5 I4 N9.5 O5.5 Sn
• Calculated formula: C54 H30 I4 N8 O4 Sn
• SMILES: [Sn]123([n]4c5=C(c6ccc(C(=c7ccc(C(=c8ccc(=C(c4cc5)c4ccc(cc4)I)n38)c3ccc(cc3)I)[n]17)c1ccc(cc1)I)n26)c1ccc(cc1)I)(OC(=O)c1cncnc1)OC(=O)c1cncnc1
• Title of publication: Intermolecular iodine‒iodine interactions in bis(pyridine-3-carboxylato)[tetrakis(4-iodophenyl)porphyrinato]tin(IV) and bis(pyrimidine-5-carboxylato)[tetrakis(4-iodophenyl)porphyrinato]tin(IV)
• Authors of publication: Titi, Hatem M.; Patra, Ranjan; Goldberg, Israel
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 9
• Pages of publication: 1013 - 1016
• a: 14.0712 ± 0.0002 Å
• b: 17.2283 ± 0.0003 Å
• c: 11.3198 ± 0.0002 Å
• α: 90°
• β: 98.742 ± 0.001°
• γ: 90°
• Cell volume: 2712.3 ± 0.08 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 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: 0.042
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0657
• Weighted residual factors for all reflections included in the refinement: 0.0687
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes