Information card for entry 4031734

Structure parameters

• Formula: C64 H78 N2 O4 Si2
• Calculated formula: C64 H78 N2 O4 Si2
• Title of publication: Cross-Conjugated Systems Based On An (E)-Hexa-3-en-1,5-diyne-3,4-diyl Skeleton: Spectroscopic and Spectroelectrochemical Investigations.
• Authors of publication: Gluyas, Josef B. G.; Manici, Valentina; Gückel, Simon; Vincent, Kevin B.; Yufit, Dmitry S.; Howard, Judith A. K.; Skelton, Brian W.; Beeby, Andrew; Kaupp, Martin; Low, Paul J.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 22
• Pages of publication: 11501 - 11512
• a: 11.3075 ± 0.0002 Å
• b: 23.9449 ± 0.0003 Å
• c: 11.5539 ± 0.0002 Å
• α: 90°
• β: 111.656 ± 0.002°
• γ: 90°
• Cell volume: 2907.49 ± 0.09 ų
• Cell temperature: 250 ± 2 K
• Ambient diffraction temperature: 250 ± 2 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: 0.073
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for significantly intense reflections: 0.1817
• Weighted residual factors for all reflections included in the refinement: 0.1995
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No