Information card for entry 7052714

Structure parameters

• Formula: C11 H14 N4 O2
• Calculated formula: C11 H14 N4 O2
• SMILES: c1(cc[nH]n1)[C@H]1[C@H](c2cc[nH]n2)OC(C)(C)O1
• Title of publication: Synthesis, characterization and co-ordination chemistry of dioxolanedipyrazoles
• Authors of publication: Jozak, Thomas; Sun, Yu; Thiel, Werner R.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2011
• Journal volume: 35
• Journal issue: 10
• Pages of publication: 2114
• a: 7.7765 ± 0.0006 Å
• b: 8.343 ± 0.0006 Å
• c: 9.3377 ± 0.0008 Å
• α: 91.786 ± 0.006°
• β: 106.387 ± 0.007°
• γ: 90.049 ± 0.006°
• Cell volume: 580.9 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0414
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.1049
• Weighted residual factors for all reflections included in the refinement: 0.1061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No