Information card for entry 4032236

Structure parameters

• Formula: C39 H35 N O
• Calculated formula: C39 H35 N O
• SMILES: c1(c(/C(=C/c2ccccc2)c2ccccc2)cccc1C(=C\c1ccccc1)\c1ccccc1)C(=O)NC(C)(C)C
• Title of publication: Cp*Co(III)-Catalyzed syn-Selective C-H Hydroarylation of Alkynes Using Benzamides: An Approach Toward Highly Conjugated Organic Frameworks.
• Authors of publication: Bera, Sourav Sekhar; Debbarma, Suvankar; Ghosh, Avick Kumar; Chand, Santanu; Maji, Modhu Sudan
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 1
• Pages of publication: 420 - 430
• a: 17.566 ± 0.005 Å
• b: 16.38 ± 0.005 Å
• c: 22.132 ± 0.005 Å
• α: 90 ± 0.005°
• β: 90 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 6368 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P c a b
• Hall space group symbol: -P 2bc 2ac
• Residual factor for all reflections: 0.1249
• Residual factor for significantly intense reflections: 0.064
• Weighted residual factors for significantly intense reflections: 0.1648
• Weighted residual factors for all reflections included in the refinement: 0.2075
• Goodness-of-fit parameter for all reflections included in the refinement: 0.944
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No