Information card for entry 2208478

Structure parameters

• Chemical name: (1,4:8,11:15,18:22,25-Tetraethanotetrabenzo[b,g,l,q]porphyrinato)nickel(II) chloroform disolvate
• Formula: C46 H38 Cl6 N4 Ni
• Calculated formula: C46 H38 Cl6 N4 Ni
• SMILES: C12=CC3C4C5CCC(C=4C4=CC6=C7C8CCC(C7=C7C=C9C%10C%11CCC(C=%10C%10C=C(C%12C%13CCC(C1=%12)C=C%13)N2[Ni]([N]=34)(N67)[N]9=%10)C=C%11)C=C8)C=C5.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: (1,4:8,11:15,18:22,25-Tetraethanotetrabenzo[<i>b</i>,<i>g</i>,<i>l</i>,<i>q</i>]porphyrinato)nickel(II) chloroform disolvate
• Authors of publication: Xu, Hai-Yun; Qin, Xia; Li, Yi-Zhi; Ono, Noboru; Shen, Zhen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 4
• Pages of publication: m770 - m772
• a: 14.9772 ± 0.0019 Å
• b: 11.5479 ± 0.0016 Å
• c: 23.822 ± 0.003 Å
• α: 90°
• β: 98.507 ± 0.003°
• γ: 90°
• Cell volume: 4074.8 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0844
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.1281
• Weighted residual factors for all reflections included in the refinement: 0.1364
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes