Information card for entry 7154232

Structure parameters

• Formula: C56 H36 Cl6 N6 Ni S
• Calculated formula: C56 H36 Cl6 N6 Ni S
• SMILES: [Ni]123n4c5=C(c6[n]1c(=C(c1n3c(c3n7cccc7c(nc13)c1sc(cc1)C)C(=c1[n]2c(C(=c4cc5)c2ccccc2)cc1)c1ccccc1)c1ccccc1)cc6)c1ccccc1.ClC(Cl)Cl.ClC(Cl)Cl
• Title of publication: Ambient temperature synthesis of β,β'-fused nickel(ii) pyrrolo[1,2-a]pyrazinoporphyrins via a DBSA-catalyzed Pictet-Spengler approach.
• Authors of publication: Singh, Dileep Kumar; Nath, Mahendra
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 6
• Pages of publication: 1836 - 1845
• a: 12.002 ± 0.0009 Å
• b: 14.6553 ± 0.001 Å
• c: 15.1609 ± 0.0013 Å
• α: 79.909 ± 0.006°
• β: 70.047 ± 0.007°
• γ: 81.089 ± 0.006°
• Cell volume: 2454.8 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0964
• Residual factor for significantly intense reflections: 0.0844
• Weighted residual factors for significantly intense reflections: 0.2479
• Weighted residual factors for all reflections included in the refinement: 0.2611
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No