Information card for entry 7152907

Structure parameters

• Chemical name: tert-Butyl 2,2'-(6-nitro-6-phenyl-1,4-diazepane-1,4-diyl)diacetate
• Formula: C23 H35 N3 O6
• Calculated formula: C23 H35 N3 O6
• Title of publication: Conformational analysis and synthetic approaches to polydentate perhydro-diazepine ligands for the complexation of gallium(iii).
• Authors of publication: Parker, David; Waldron, Bradley P.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 17
• Pages of publication: 2827 - 2838
• a: 21.3378 ± 0.0019 Å
• b: 11.5579 ± 0.001 Å
• c: 10.3203 ± 0.0009 Å
• α: 90°
• β: 100.329 ± 0.008°
• γ: 90°
• Cell volume: 2503.9 ± 0.4 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2327
• Residual factor for significantly intense reflections: 0.0899
• Weighted residual factors for significantly intense reflections: 0.1741
• Weighted residual factors for all reflections included in the refinement: 0.2425
• Goodness-of-fit parameter for all reflections included in the refinement: 0.944
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: Mo
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No