Information card for entry 1502407

Structure parameters

• Formula: C57 H44 Cl2
• Calculated formula: C57 H44 Cl2
• SMILES: ClCCl.c1ccc(CC2=C([C@@H]([C@H](C3=C(Cc4ccccc4)c4c5c6c(CCc6ccc35)cc4)c3ccccc3)c3ccccc3)c3c4c2ccc2c4c(cc3)CC2)cc1.ClCCl.c1ccc(CC2=C([C@H]([C@@H](C3=C(Cc4ccccc4)c4c5c6c(CCc6ccc35)cc4)c3ccccc3)c3ccccc3)c3c4c2ccc2c4c(cc3)CC2)cc1
• Title of publication: Nickel-catalyzed tetramerization of alkynes: synthesis and structure of octatetraenes.
• Authors of publication: Wu, Tsun-Cheng; Chen, Jheng-Jhih; Wu, Yao-Ting
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 18
• Pages of publication: 4794 - 4797
• a: 10.2553 ± 0.0002 Å
• b: 20.286 ± 0.0005 Å
• c: 20.0538 ± 0.0004 Å
• α: 90°
• β: 104.01 ± 0.001°
• γ: 90°
• Cell volume: 4047.87 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0878
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1464
• Weighted residual factors for all reflections included in the refinement: 0.1814
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No