Information card for entry 7240349

Structure parameters

• Common name: 4-Chlorobenzoate-tin-tetraiodoporphrin
• Formula: C58 H32 Cl2 I4 N4 O4 Sn
• Calculated formula: C58 H32 Cl2 I4 N4 O4 Sn
• Title of publication: Computational insight into the halogen bonded self-assembly of hexa-coordinated metalloporphyrins.
• Authors of publication: Rani, Jyoti; Grover, Vratta; Dhamija, Swati; Titi, Hatem M.; Patra, Ranjan
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2020
• Journal volume: 22
• Journal issue: 20
• Pages of publication: 11558 - 11566
• a: 9.753 ± 0.0002 Å
• b: 10.7232 ± 0.0002 Å
• c: 15.0866 ± 0.0003 Å
• α: 99.562 ± 0.001°
• β: 103.457 ± 0.002°
• γ: 93.415 ± 0.002°
• Cell volume: 1505.21 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0517
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1155
• Weighted residual factors for all reflections included in the refinement: 0.1211
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No