Information card for entry 2007821

Structure parameters

• Common name: bis-1,2-(o-nitrophenoxy)benzene
• Formula: C18 H12 N2 O6
• Calculated formula: C18 H12 N2 O6
• SMILES: O(c1c(Oc2c(N(=O)=O)cccc2)cccc1)c1c(N(=O)=O)cccc1
• Title of publication: Highly Rigid Crown Ether Fragments: Phenyl and Cyclohexyl Catechol Ethers
• Authors of publication: Bryan, Jeffrey C.; Lavis, Jérôme L.; Sachleben, Richard A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 11
• Pages of publication: 1662 - 1666
• a: 7.9494 ± 0.0009 Å
• b: 13.3702 ± 0.0007 Å
• c: 14.9355 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1587.4 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.042
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for all reflections: 0.114
• Weighted residual factors for all reflections included in the refinement: 0.114
• Goodness-of-fit parameter for all reflections: 1.025
• Goodness-of-fit parameter for significantly intense reflections: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes