Information card for entry 4031737

Structure parameters

• Formula: C36 H50 Br2 Si2
• Calculated formula: C36 H50 Br2 Si2
• SMILES: C(=C(C#C[Si](C(C)C)(C(C)C)C(C)C)\c1ccc(cc1)Br)(c1ccc(cc1)Br)\C#C[Si](C(C)C)(C(C)C)C(C)C
• 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: 10.5232 ± 0.0005 Å
• b: 8.0808 ± 0.0004 Å
• c: 20.885 ± 0.0011 Å
• α: 90°
• β: 102.194 ± 0.002°
• γ: 90°
• Cell volume: 1735.9 ± 0.15 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• 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: 0.0515
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0711
• Weighted residual factors for all reflections included in the refinement: 0.0764
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No