Information card for entry 4337584

Structure parameters

• Common name: Zn2DPO.PPDA
• Formula: C85 H92 N10 O Zn2
• Calculated formula: C85 H92 N10 O Zn2
• SMILES: [Zn]1234n5c6=C(c7[n]3c(=Cc3n2c(C=c2[n]1c(C=c5c(c6C)CC)c(c2C)CC)c(c3CC)C)c(c7C)CC)c1c(Oc2c(C3=c5n6[Zn]78([n]9c(C=c6c(c5C)CC)c(c(c9=Cc5n7c(c(c5C)CC)C=c5[n]8c3c(c5CC)C)C)CC)[NH2][C@H](C[NH2]4)Cc3ccccc3)cccc2)cccc1
• Title of publication: Synthesis, structure, and properties of a series of chiral tweezer-diamine complexes consisting of an achiral zinc(II) bisporphyrin host and chiral diamine guest: induction and rationalization of supramolecular chirality.
• Authors of publication: Brahma, Sanfaori; Ikbal, Sk Asif; Rath, Sankar Prasad
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 1
• Pages of publication: 49 - 62
• a: 26.094 ± 0.002 Å
• b: 13.6168 ± 0.001 Å
• c: 24.0581 ± 0.0019 Å
• α: 90°
• β: 119.703 ± 0.001°
• γ: 90°
• Cell volume: 7425.1 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0879
• Residual factor for significantly intense reflections: 0.065
• Weighted residual factors for significantly intense reflections: 0.1552
• Weighted residual factors for all reflections included in the refinement: 0.1759
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No