Information card for entry 7116315

Structure parameters

• Formula: C89 H116 Cl3 N11 Zn2
• Calculated formula: C89 H116 Cl3 N11 Zn2
• SMILES: [Zn]1234n5c6=C(c7[n]3c(=Cc3n2c(C=c2[n]1c(C=c5c(c6CC)CC)c(c2CC)CC)c(c3CC)CC)c(c7CC)CC)Cc1[nH]c(c(c1CC)CC)CC1=c2n3[Zn]56([n]7c(C=c3c(c2CC)CC)c(c(c7=Cc2n5c(c(c2CC)CC)C=c2[n]6c1c(c2CC)CC)CC)CC)[NH2][C@H]1CCCC[C@@H]1[NH2]4.C(Cl)(Cl)Cl
• Title of publication: Step-wise induction, amplification and inversion of molecular chirality through the coordination of chiral diamines with Zn(II) bisporphyrin
• Authors of publication: Sk Asif Ikbal; Sanfaori Brahma; Sankar Prasad Rath
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 895
• a: 13.469 ± 0.005 Å
• b: 16.818 ± 0.005 Å
• c: 19.323 ± 0.005 Å
• α: 105.183 ± 0.005°
• β: 100.695 ± 0.005°
• γ: 100.481 ± 0.005°
• Cell volume: 4026 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1205
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.0992
• Weighted residual factors for all reflections included in the refinement: 0.1176
• Goodness-of-fit parameter for all reflections included in the refinement: 0.955
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No