Information card for entry 1568858

Structure parameters

• Formula: C57 H48 Cl D3 O1.5 P2 Rh
• Calculated formula: C52 H48 Cl D3 O1.5 P2 Rh
• SMILES: c1c(cccc1)[P]1(c2ccccc2)c2cccc3c2Oc2c(cccc2[P](c2ccccc2)(c2ccccc2)[Rh]2451([CH]1CC[CH]2=[CH]5CC[CH]4=1)Cl)C3(C)C.C1CCCO1.c1([2H])c([2H])c([2H])c(c([2H])c1[2H])[2H]
• Title of publication: Controlling selectivity for dechlorination of poly(vinyl chloride) with (xantphos)RhCl.
• Authors of publication: Bush, Nancy G.; Assefa, Mikiyas K.; Bac, Selin; Mallikarjun Sharada, Shaama; Fieser, Megan E.
• Journal of publication: Materials horizons
• Year of publication: 2023
• Journal volume: 10
• Journal issue: 6
• Pages of publication: 2047 - 2052
• a: 11.4014 ± 0.0005 Å
• b: 16.6771 ± 0.0007 Å
• c: 22.4823 ± 0.0009 Å
• α: 99.153 ± 0.002°
• β: 96.453 ± 0.002°
• γ: 91.012 ± 0.002°
• Cell volume: 4190.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0294
• Residual factor for significantly intense reflections: 0.0276
• Weighted residual factors for significantly intense reflections: 0.0697
• Weighted residual factors for all reflections included in the refinement: 0.0711
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No