Information card for entry 7112550

Structure parameters

• Formula: C100 H78 Cl4 N8 Ni2
• Calculated formula: C100 H78 Cl4 N8 Ni2
• SMILES: C12=NC(=C3[C@]2([Ni]24[n]5c(=C3c3ccc(cc3)C)ccc5C(=c3ccc(=C(c5ccc(=C1c1ccc(cc1)C)[n]25)c1ccc(cc1)C)n43)c1ccc(cc1)C)C)C1N=C2C(=c3ccc4C(=c5ccc6=C(c7ccc8=C(c9ccc(C)cc9)C=1[C@@]2(C)[Ni]([n]34)([n]78)n56)c1ccc(cc1)C)c1ccc(cc1)C)c1ccc(cc1)C.C(Cl)Cl.C(Cl)Cl.C12=NC(=C3[C@@]2([Ni]24[n]5c(=C3c3ccc(cc3)C)ccc5C(=c3ccc(=C(c5ccc(=C1c1ccc(cc1)C)[n]25)c1ccc(cc1)C)n43)c1ccc(cc1)C)C)C1N=C2C(=c3ccc4C(=c5ccc6=C(c7ccc8=C(c9ccc(C)cc9)C=1[C@]2(C)[Ni]([n]34)([n]78)n56)c1ccc(cc1)C)c1ccc(cc1)C)c1ccc(cc1)C.C(Cl)Cl.C(Cl)Cl
• Title of publication: Diastereoselective methylation of bis(N-confused porphyrinatonickel(II)): access to configurationally stable chiral bis(porphyrinoid) and non-symmetric dimers.
• Authors of publication: Chmielewski, Piotr J.; Maciołek, Justyna
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2012
• Journal volume: 48
• Journal issue: 3
• Pages of publication: 428 - 430
• a: 13.3922 ± 0.0003 Å
• b: 15.4736 ± 0.0003 Å
• c: 23.0929 ± 0.0004 Å
• α: 100.664 ± 0.002°
• β: 102.767 ± 0.002°
• γ: 111.139 ± 0.002°
• Cell volume: 4164.63 ± 0.18 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: 0.1137
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1362
• Weighted residual factors for all reflections included in the refinement: 0.146
• Goodness-of-fit parameter for all reflections included in the refinement: 0.834
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No