Information card for entry 4514977

Structure parameters

• Formula: C37 H31 Cl9 N6 O4
• Calculated formula: C37 H31 Cl9 N6 O4
• Title of publication: Synthesis and Reactivity of a Bis-Strained Alkyne Derived from 1,1'-Biphenyl-2,2',6,6'-tetrol.
• Authors of publication: Knighton, Richard C.; Sharma, Krishna; Robertson, Naomi S.; Spring, David R.; Wills, Martin
• Journal of publication: ACS omega
• Year of publication: 2019
• Journal volume: 4
• Journal issue: 1
• Pages of publication: 2160 - 2167
• a: 10.5961 ± 0.0002 Å
• b: 25.9364 ± 0.0005 Å
• c: 15.8162 ± 0.0003 Å
• α: 90°
• β: 108.823 ± 0.002°
• γ: 90°
• Cell volume: 4114.22 ± 0.14 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150.03 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.1068
• Residual factor for significantly intense reflections: 0.092
• Weighted residual factors for significantly intense reflections: 0.2501
• Weighted residual factors for all reflections included in the refinement: 0.2671
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No