Information card for entry 7045657

Structure parameters

• Formula: C39 H28 N Ni O2 P
• Calculated formula: C39 H28 N Ni O2 P
• SMILES: [Ni]1234([P](c5ccccc5)(c5ccccc5)c5ccccc5)(C#Cc5c6ccccc6c(N(=O)=O)c6ccccc56)[cH]5[cH]1[cH]2[cH]3[cH]45
• 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: 10.6301 ± 0.0004 Å
• b: 11.386 ± 0.0005 Å
• c: 13.7945 ± 0.0007 Å
• α: 77.211 ± 0.004°
• β: 69.077 ± 0.004°
• γ: 75.124 ± 0.004°
• Cell volume: 1491.61 ± 0.12 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0514
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0759
• Weighted residual factors for all reflections included in the refinement: 0.0842
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No