Information card for entry 7045651

Structure parameters

• Formula: C61 H52 Cl4 D N O2 P4 Ru
• Calculated formula: C61 H52 Cl4 D N O2 P4 Ru
• Title of publication: Quadratic and cubic hyperpolarizabilities of nitro-phenyl/-naphthalenyl/-anthracenyl alkynyl complexes.
• Authors of publication: Du, Jun; Kodikara, Mahesh S.; Moxey, Graeme J.; Morshedi, Mahbod; Barlow, Adam; Quintana, Cristóbal; Wang, Genmiao; Stranger, Robert; Zhang, Chi; Cifuentes, Marie P.; Humphrey, Mark G.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2018
• Journal volume: 47
• Journal issue: 13
• Pages of publication: 4560 - 4571
• a: 9.41766 ± 0.00014 Å
• b: 12.8965 ± 0.0002 Å
• c: 13.5842 ± 0.0003 Å
• α: 117.477 ± 0.002°
• β: 95.3545 ± 0.0014°
• γ: 103.865 ± 0.0014°
• Cell volume: 1380.72 ± 0.05 ų
• Cell temperature: 150.01 ± 0.1 K
• Ambient diffraction temperature: 150.01 ± 0.1 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0331
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0848
• Weighted residual factors for all reflections included in the refinement: 0.0855
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No