Information card for entry 7708115

Structure parameters

• Formula: C17 H10 N2 O2
• Calculated formula: C17 H10 N2 O2
• SMILES: O=C1N(C(=O)c2c3c1cccc3ccc2)c1cnccc1
• Title of publication: Reversible single-crystal to single-crystal phase transformation between a new Werner clathrate and its apohost.
• Authors of publication: Matos, Catiúcia R M O; Sanii, Rana; Wang, Shi-Qiang; Ronconi, Célia M; Zaworotko, Michael J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 37
• Pages of publication: 12923 - 12930
• a: 3.8466 ± 0.0002 Å
• b: 15.6309 ± 0.0006 Å
• c: 20.3882 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1225.86 ± 0.09 ų
• Cell temperature: 106 ± 2 K
• Ambient diffraction temperature: 105.82 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: 0.0308
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0771
• Weighted residual factors for all reflections included in the refinement: 0.0779
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No