Information card for entry 4069718

Structure parameters

• Formula: C12 H13 N O4
• Calculated formula: C12 H13 N O4
• SMILES: O=C1N(C(=O)[C@@H]2[C@H]1[C@@]1(OC)C=C[C@@H]2C(=O)C1)C.O=C1N(C(=O)[C@H]2[C@@H]1[C@]1(OC)C=C[C@H]2C(=O)C1)C
• Title of publication: Stereoelectronic Effects in Dihapto-Coordinated Complexes of TpW(NO)(PMe3) and Their Manifestation in Diels-Alder Cycloaddition of Arenes
• Authors of publication: Salomon, Rebecca J.; Lis, Jr., Edward C.; Kasbekar, Monica U.; Bassett, Kimberley C.; Myers, William H.; Trindle, Carl O.; Sabat, Michal; Harman, W. Dean
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 16
• Pages of publication: 4724 - 4734
• a: 7.262 ± 0.001 Å
• b: 6.271 ± 0.001 Å
• c: 24.808 ± 0.002 Å
• α: 90°
• β: 91.178 ± 0.001°
• γ: 90°
• Cell volume: 1129.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0668
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1372
• Weighted residual factors for all reflections included in the refinement: 0.15
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71074 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No