Information card for entry 7017399

Structure parameters

• Formula: C38 H30 N8 Ni O2
• Calculated formula: C38 H30 N8 Ni O2
• SMILES: [Ni]123n4c5=NC6=[N]3C(N=c3n2c(=NC2=[N]1C(OCCC)(N=c4c1c5cccc1)c1ccccc21)c1ccccc31)(OCCC)c1ccccc61
• Title of publication: Resolution of enantiomers of a series of chiral alkoxy-modified phthalocyaninato nickel(ii) complexes by enantioselective HPLC.
• Authors of publication: Robinson, Jerome R.; Bahr, Katherine A.; Bierman, Matthew J.; Guzei, Ilia A.; Kieler-Ferguson, Heidi M; McCoy, Aaron M.; McGaff, Robert W.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 44
• Pages of publication: 11809 - 11814
• a: 11.242 ± 0.002 Å
• b: 11.9377 ± 0.0016 Å
• c: 13.0567 ± 0.0017 Å
• α: 103.166 ± 0.002°
• β: 98.309 ± 0.004°
• γ: 109.756 ± 0.002°
• Cell volume: 1558.2 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0749
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1256
• Weighted residual factors for all reflections included in the refinement: 0.1347
• Goodness-of-fit parameter for all reflections included in the refinement: 0.946
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No