Information card for entry 7250897

Structure parameters

• Formula: C63 H39 I2 N9 O3 Sn
• Calculated formula: C63 H39 I2 N9 O3 Sn
• Title of publication: Self-assembly of tin(iv) cyanophenyl porphyrins into hydrogen-bonded frameworks reinforced by halogen bonding: synthesis, structure and computational perspectives
• Authors of publication: Bandaru, Rohith Phaneendra; Jami, Ananda Kumar; Tripuramallu, Bharat Kumar
• Journal of publication: CrystEngComm
• Year of publication: 2025
• Journal volume: 27
• Journal issue: 43
• Pages of publication: 7081 - 7093
• a: 14.5583 ± 0.0009 Å
• b: 14.6841 ± 0.0011 Å
• c: 16.1918 ± 0.0013 Å
• α: 68.874 ± 0.003°
• β: 70.185 ± 0.003°
• γ: 62.069 ± 0.003°
• Cell volume: 2791.2 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0656
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1233
• Weighted residual factors for all reflections included in the refinement: 0.1379
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No