Information card for entry 2228989

Structure parameters

• Chemical name: <i>cyclo</i>-tetrakis(μ-5,10,15,20-tetra-4-pyridylporphyrinato)tetrazinc(II) dimethylformamide octasolvate
• Formula: C184 H158 N40 O11 Zn4
• Calculated formula: C160 H96 N32 Zn4
• SMILES: c12=C(c3[n]4[Zn]567n8c(C(=c9ccc(C(=c(cc1)n25)c1ccncc1)[n]69)c1cc[n](cc1)[Zn]125n6c9C(=c%10ccc(C(=c%11ccc(=C(c%12ccc(=C(c6cc9)c6ccncc6)[n]2%12)c2ccncc2)n5%11)c2cc[n]([Zn]569[n]%11c%12=C(c%13ccc(C(=c%14ccc(C(=c%15ccc(=C(c%11cc%12)c%11ccncc%11)n6%15)c6ccncc6)[n]9%14)c6cc[n]([Zn]9%11%12n%14c%15C(=c%16ccc(C(=c%17ccc(=C(c%18ccc(=C(c%14cc%15)c%14ccncc%14)[n]%11%18)c%11ccncc%11)n%12%17)c%11cc[n]7cc%11)[n]9%16)c7ccncc7)cc6)n5%13)c5ccncc5)cc2)[n]1%10)c1ccncc1)ccc8C(=c4cc3)c1ccncc1)c1ccncc1
• Title of publication: Redetermination of <i>cyclo</i>-tetrakis(μ-5,10,15,20-tetra-4-pyridylporphyrinato)tetrazinc(II) dimethylformamide octasolvate trihydrate at 100K
• Authors of publication: Seidel, Rüdiger W.; Graf, Jürgen; Goddard, Richard; Oppel, Iris M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 2
• Pages of publication: m236 - m237
• a: 23.6897 ± 0.0005 Å
• b: 23.6897 ± 0.0005 Å
• c: 14.9876 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8411.1 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 86
• Hermann-Mauguin space group symbol: P 42/n :2
• Hall space group symbol: -P 4bc
• Residual factor for all reflections: 0.047
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.1046
• Weighted residual factors for all reflections included in the refinement: 0.1075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes