Information card for entry 7231040

Structure parameters

• Formula: C21 H21 P S3 Se
• Calculated formula: C21 H21 P S3 Se
• Title of publication: Conductance of ‘bare-bones’ tripodal molecular wires
• Authors of publication: Davidson, Ross J.; Milan, David C.; Al-Owaedi, Oday A.; Ismael, Ali K.; Nichols, Richard J.; Higgins, Simon J.; Lambert, Colin J.; Yufit, Dmitry S.; Beeby, Andrew
• Journal of publication: RSC Advances
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 42
• Pages of publication: 23585
• a: 10.8302 ± 0.0004 Å
• b: 19.7686 ± 0.0008 Å
• c: 10.947 ± 0.0004 Å
• α: 90°
• β: 112.874 ± 0.0013°
• γ: 90°
• Cell volume: 2159.43 ± 0.14 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.0314
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for significantly intense reflections: 0.0608
• Weighted residual factors for all reflections included in the refinement: 0.0631
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No