Information card for entry 1503155

Structure parameters

• Formula: C42 H37 N4 Ni O4
• Calculated formula: C42 H37 N4 Ni O4
• SMILES: [Ni]123[N](c4c([N]1=Cc1cccc(C(=O)Nc5c6[C@@H](C)CCc6ccc5)c1O2)cccc4)=Cc1cccc(c1O3)C(=O)Nc1cccc2c1[C@H](CC2)C.[Ni]123[N](c4c([N]1=Cc1cccc(C(=O)Nc5c6[C@H](C)CCc6ccc5)c1O2)cccc4)=Cc1cccc(c1O3)C(=O)Nc1cccc2c1[C@@H](CC2)C
• Title of publication: Minimalist end groups for control of absolute helicity in salen- and salophen-based metallofoldamers.
• Authors of publication: Dong, Zhenzhen; Plampin, 3rd, James N; Yap, Glenn P. A.; Fox, Joseph M.
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 18
• Pages of publication: 4002 - 4005
• a: 11.937 ± 0.004 Å
• b: 14.935 ± 0.004 Å
• c: 19.399 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3458.4 ± 1.9 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0458
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.0985
• Weighted residual factors for all reflections included in the refinement: 0.1032
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No