Information card for entry 7045661

Structure parameters

• Formula: C66 H52 Cl N O2 P4 Ru
• Calculated formula: C66 H52 Cl N O2 P4 Ru
• SMILES: [Ru]12(Cl)([P](c3ccccc3)(c3ccccc3)C[P]1(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)C[P]2(c1ccccc1)c1ccccc1)C#Cc1c2ccccc2c(N(=O)=O)c2ccccc12
• 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: 12.95865 ± 0.00009 Å
• b: 21.29055 ± 0.00015 Å
• c: 20.36872 ± 0.00017 Å
• α: 90°
• β: 102.277 ± 0.0008°
• γ: 90°
• Cell volume: 5491.14 ± 0.07 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 7
• 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: 0.0474
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.0928
• Weighted residual factors for all reflections included in the refinement: 0.0992
• Goodness-of-fit parameter for all reflections included in the refinement: 1.161
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No