Information card for entry 7107945

Structure parameters

• Formula: C149.5 H121.5 N19.5 Ni
• Calculated formula: C147 H119 N19 Ni
• SMILES: c12=C(c3c4c(c5C(=c6c7c(c8C(=c9c%10c(c%11=C(c(c%12c1cc(c1ccncc1)c(c1ccncc1)c%12)[n]2[Ni](n9%11)([n]68)(n35)([n]1ccccc1)[n]1ccccc1)c1ccc(cc1)C(C)C)cc(c1ccncc1)c(c1ccncc1)c%10)c1ccc(cc1)C(C)C)cc(c1ccncc1)c(c1ccncc1)c7)c1ccc(cc1)C(C)C)cc(c1ccncc1)c(c1ccncc1)c4)c1ccc(cc1)C(C)C.c1ccccn1.c1ccccn1.c1ccccn1.c1ccccn1.c1ccccn1
• Title of publication: Water-soluble ionic benzoporphyrins
• Authors of publication: Lin Jiang; Ross Zaenglein; James Engle; Chris Mittal; Christopher Hartley; Christopher Ziegler; Hong Wang
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 6927
• a: 12.6976 ± 0.0004 Å
• b: 21.9195 ± 0.0005 Å
• c: 22.0585 ± 0.0005 Å
• α: 97.683 ± 0.002°
• β: 101.995 ± 0.002°
• γ: 96.078 ± 0.002°
• Cell volume: 5894.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1001
• Residual factor for significantly intense reflections: 0.0787
• Weighted residual factors for significantly intense reflections: 0.2499
• Weighted residual factors for all reflections included in the refinement: 0.2723
• Goodness-of-fit parameter for all reflections included in the refinement: 1.125
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No