Information card for entry 7107587

Structure parameters

• Formula: C22 H30 N4 O2
• Calculated formula: C22 H30 N4 O2
• SMILES: c1(cc(N(CC)CC)ccc1/C=N/N=C/c1c(cc(cc1)N(CC)CC)O)O
• Title of publication: A zinc(II) directed triple-stranded helicate incorporating a nine membered metallamacrocycle: supramolecular cylinders mimicking P1 nuclease
• Authors of publication: Rakesh K. Mishra; Kaushal Kumar Upadhyay; Sachin Shukla; R. Mishra
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 4238
• a: 12.0103 ± 0.0009 Å
• b: 6.5415 ± 0.0004 Å
• c: 13.3553 ± 0.0009 Å
• α: 90°
• β: 95.91 ± 0.007°
• γ: 90°
• Cell volume: 1043.69 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.107
• Residual factor for significantly intense reflections: 0.0659
• Weighted residual factors for significantly intense reflections: 0.1532
• Weighted residual factors for all reflections included in the refinement: 0.1827
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No