Information card for entry 2019128

Structure parameters

• Chemical name: bis(pyridine-3-carboxylato)[tetrakis(4-iodophenyl)porphyrinato]tin(IV) dimethylformamide sesquisolvate
• Formula: C60.5 H42.5 I4 N7.5 O5.5 Sn
• Calculated formula: C56 H32 I4 N6 O4 Sn
• SMILES: C1(=c2ccc3=C(c4ccc5=C(c6ccc7C(=c8ccc1[n]8[Sn]([n]45)(n67)(n23)(OC(=O)c1cnccc1)OC(=O)c1cnccc1)c1ccc(cc1)I)c1ccc(cc1)I)c1ccc(cc1)I)c1ccc(cc1)I
• 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: 14.0594 ± 0.0003 Å
• b: 17.1924 ± 0.0003 Å
• c: 11.474 ± 0.0002 Å
• α: 90°
• β: 98.146 ± 0.0007°
• γ: 90°
• Cell volume: 2745.45 ± 0.09 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: 0.0565
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.1037
• Weighted residual factors for all reflections included in the refinement: 0.1098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes