Information card for entry 4032235

Structure parameters

• Formula: C25 H24 F N O
• Calculated formula: C25 H24 F N O
• SMILES: O=C(NC(C)(C)C)c1c(C(=C\c2ccccc2)\c2ccccc2)cccc1F
• 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: 14.384 ± 0.005 Å
• b: 10.019 ± 0.005 Å
• c: 15.264 ± 0.005 Å
• α: 90 ± 0.005°
• β: 102.399 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 2148.4 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.18
• Residual factor for significantly intense reflections: 0.0624
• Weighted residual factors for significantly intense reflections: 0.1425
• Weighted residual factors for all reflections included in the refinement: 0.19
• Goodness-of-fit parameter for all reflections included in the refinement: 0.801
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No