Information card for entry 7114287

Structure parameters

• Common name: Compound 6.2H2O
• Formula: C16 H30 N2 O4
• Calculated formula: C16 H26 N2 O4
• Title of publication: Unprecedented zwitterion in quinonoid chemistryElectronic supplementary information (ESI) available: spectroscopic data for 4 and 6 and an ORTEP view of the structure of 4. See http://www.rsc.org/suppdata/cc/b1/b107828n/.
• Authors of publication: Siri, Olivier; Braunstein, Pierre
• Journal of publication: Chemical Communications
• Year of publication: 2002
• Journal issue: 3
• Pages of publication: 208
• a: 24.998 ± 0.002 Å
• b: 16.728 ± 0.001 Å
• c: 8.8553 ± 0.0006 Å
• α: 90°
• β: 102.112 ± 0.005°
• γ: 90°
• Cell volume: 3620.6 ± 0.4 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.216
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for all reflections: 0.716
• Weighted residual factors for all reflections included in the refinement: 0.08
• Goodness-of-fit parameter for all reflections: 12.857
• Goodness-of-fit parameter for all reflections included in the refinement: 1.311
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No