Information card for entry 7248280

Structure parameters

• Formula: C29 H53 N P2 S2
• Calculated formula: C29 H53 N P2 S2
• SMILES: S=[P@@]1(Cc2nc(ccc2)C[P@](=S)(C(C)(C)C)CCCCCCCCCCCCCC1)C(C)(C)C.S=[P@]1(Cc2nc(ccc2)C[P@@](=S)(C(C)(C)C)CCCCCCCCCCCCCC1)C(C)(C)C
• Title of publication: Capture of mechanically interlocked molecules by rhodium-mediated terminal alkyne dimerisation
• Authors of publication: Hood, Thomas M.; Lau, Samantha; Chaplin, Adrian B.
• Journal of publication: RSC Advances
• Year of publication: 2024
• Journal volume: 14
• Journal issue: 11
• Pages of publication: 7740 - 7744
• a: 17.97496 ± 0.0001 Å
• b: 8.53541 ± 0.00004 Å
• c: 20.53738 ± 0.0001 Å
• α: 90°
• β: 92.6815 ± 0.0005°
• γ: 90°
• Cell volume: 3147.47 ± 0.03 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0266
• Residual factor for significantly intense reflections: 0.0251
• Weighted residual factors for significantly intense reflections: 0.0636
• Weighted residual factors for all reflections included in the refinement: 0.0648
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No