Information card for entry 7103064

Structure parameters

• Formula: C51 H36 I3 N7 O Zn
• Calculated formula: C51 H36 I3 N7 O Zn
• SMILES: [Zn]123(N4C5=C(C6C=CC(=C(c7ccc(C(=C8C=CC(C(=C4C=C5)c4ccncc4)=[N]18)c1ccc(cc1)I)n27)c1ccc(cc1)I)[N]3=6)c1ccc(cc1)I)[n]1ccccc1.O=CN(C)C
• Title of publication: Rational design of supramolecular chirality in porphyrin assemblies: the halogen bond case.
• Authors of publication: Muniappan, Sankar; Lipstman, Sophia; Goldberg, Israel
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2008
• Journal issue: 15
• Pages of publication: 1777 - 1779
• a: 15.9721 ± 0.0004 Å
• b: 17.4838 ± 0.0004 Å
• c: 18.8968 ± 0.0005 Å
• α: 66.9846 ± 0.001°
• β: 86.9631 ± 0.0011°
• γ: 75.2704 ± 0.001°
• Cell volume: 4690.9 ± 0.2 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1009
• Residual factor for significantly intense reflections: 0.0669
• Weighted residual factors for significantly intense reflections: 0.159
• Weighted residual factors for all reflections included in the refinement: 0.1823
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No