Information card for entry 1506164

Structure parameters

• Formula: C56 H50 Cl6 N4 O4 S2
• Calculated formula: C56 H50 Cl6 N4 O4 S2
• SMILES: ClC(Cl)Cl.ClC(Cl)Cl.S(=O)(=O)(N1N=C2C3=C(CC2)[C@H]([C@@H](C2=C4[C@@H]([C@H]3[C@@H]1c1ccccc1)[C@@H](N(S(=O)(=O)c1ccc(cc1)C)N=C4CC2)c1ccccc1)c1ccccc1)c1ccccc1)c1ccc(cc1)C.ClC(Cl)Cl.ClC(Cl)Cl.S(=O)(=O)(N1N=C2C3=C(CC2)[C@@H]([C@H](C2=C4[C@H]([C@@H]3[C@H]1c1ccccc1)[C@H](N(S(=O)(=O)c1ccc(cc1)C)N=C4CC2)c1ccccc1)c1ccccc1)c1ccccc1)c1ccc(cc1)C
• Title of publication: Nickel-catalyzed [3+1+1] cycloaddition reactions of alkenyl Fischer carbene complexes with methylenecyclopropanes.
• Authors of publication: Kamikawa, Ken; Shimizu, Yasunori; Takemoto, Shin; Matsuzaka, Hiroyuki
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 18
• Pages of publication: 4011 - 4014
• a: 14.894 ± 0.007 Å
• b: 25.242 ± 0.013 Å
• c: 19.3 ± 0.008 Å
• α: 90°
• β: 110.11 ± 0.04°
• γ: 90°
• Cell volume: 6814 ± 6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.3993
• Residual factor for significantly intense reflections: 0.2166
• Weighted residual factors for significantly intense reflections: 0.466
• Weighted residual factors for all reflections included in the refinement: 0.5352
• Goodness-of-fit parameter for all reflections included in the refinement: 1.293
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No