Information card for entry 4107380

Structure parameters

• Formula: C12 H8 Cl6 O2
• Calculated formula: C12 H8 Cl6 O2
• SMILES: C(=O)(C1=C[C@H]2[C@@H](C1)[C@@]1(C([C@]2(C(=C1Cl)Cl)Cl)(Cl)Cl)Cl)OC.C(=O)(C1=C[C@@H]2[C@H](C1)[C@]1(C([C@@]2(C(=C1Cl)Cl)Cl)(Cl)Cl)Cl)OC
• Title of publication: Metal-Mediated Retro Diels-Alder of Dicyclopentadiene Derivatives: A Convenient Synthesis of [(Cp-R)M(CO)3] (M = 99mTc, Re) Complexes
• Authors of publication: Liu, Yu; Spingler, Bernhard; Schmutz, Paul; Alberto, Roger
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Journal issue: 5
• Pages of publication: 1554 - 1555
• a: 7.9757 ± 0.0002 Å
• b: 8.3191 ± 0.0002 Å
• c: 11.4545 ± 0.0002 Å
• α: 89.5244 ± 0.0015°
• β: 85.4836 ± 0.0015°
• γ: 77.2782 ± 0.0018°
• Cell volume: 739.02 ± 0.03 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0348
• Residual factor for significantly intense reflections: 0.0269
• Weighted residual factors for significantly intense reflections: 0.0777
• Weighted residual factors for all reflections included in the refinement: 0.0817
• Goodness-of-fit parameter for all reflections included in the refinement: 1.131
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No