Information card for entry 7247166

Structure parameters

• Common name: 3,6-difluorobenzoate-tin-tetraiodoporphrin
• Formula: C59 H31 Cl3 F4 I4 N4 O4 Sn
• Calculated formula: C59 H31 Cl3 F4 I4 N4 O4 Sn
• Title of publication: Homo- and hetero-halogen interaction based molecular associations in wheel–axle topology derived Sn(iv) porphyrin complexes: an experimental and theoretical analysis
• Authors of publication: Siddiqui, Rafia; Rani, Jyoti; Akshita,; Dhamija, Swati; Shivam, Kumar; Kagra, Deepika; Sharma, Purshotam; Venugopalan, P.; Patra, Ranjan
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 35
• Pages of publication: 4946 - 4959
• a: 12.5134 ± 0.0004 Å
• b: 39.2235 ± 0.0008 Å
• c: 12.3836 ± 0.0003 Å
• α: 90°
• β: 103.376 ± 0.003°
• γ: 90°
• Cell volume: 5913.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• 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: 0.0656
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1711
• Weighted residual factors for all reflections included in the refinement: 0.1791
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No