Information card for entry 7154233

Structure parameters

• Formula: C54 H33 Cl3 N6 Ni S
• Calculated formula: C54 H33 Cl3 N6 Ni S
• SMILES: [Ni]123[n]4c5=C(c6ccccc6)c6n1c(C(=c1[n]2c(C(=c2n3c(=C(c3ccccc3)c4cc5)c3n4c(ccc4)c(nc23)c2sccc2)c2ccccc2)cc1)c1ccccc1)cc6.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: 13.3636 ± 0.0013 Å
• b: 29.0621 ± 0.0018 Å
• c: 12.7286 ± 0.0011 Å
• α: 90°
• β: 116.573 ± 0.012°
• γ: 90°
• Cell volume: 4421.3 ± 0.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0894
• Residual factor for significantly intense reflections: 0.0776
• Weighted residual factors for significantly intense reflections: 0.1907
• Weighted residual factors for all reflections included in the refinement: 0.1978
• Goodness-of-fit parameter for all reflections included in the refinement: 1.141
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No