Information card for entry 4328134

Structure parameters

• Formula: C52 H48 N6 Ni O10 S2
• Calculated formula: C52 H48 N6 Ni O10 S2
• SMILES: c1c2c3c(cc1)O[Ni]145([n]3c(cc2)[C@H]2[NH]1c1ccccc1CN2S(=O)(=O)c1ccc(C)cc1)[n]1c(ccc2cccc(O5)c12)[C@H]1[NH]4c2ccccc2CN1S(=O)(=O)c1ccc(C)cc1.C(=O)(C)O.C(=O)(C)O.c1c2c3c(cc1)O[Ni]145([n]3c(cc2)[C@@H]2[NH]1c1ccccc1CN2S(=O)(=O)c1ccc(C)cc1)[n]1c(ccc2cccc(O5)c12)[C@@H]1[NH]4c2ccccc2CN1S(=O)(=O)c1ccc(C)cc1.C(=O)(C)O.C(=O)(C)O
• Title of publication: Metal-Assisted Ring-Closing/Opening Process of a Chiral Tetrahydroquinazoline
• Authors of publication: Ana M. García-Deibe; Jesús Sanmartín-Matalobos; Concepción González-Bello; Emilio Lence; Cristina Portela-García; Luis Martínez-Rodríguez; Matilde Fondo
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 1278 - 1293
• a: 27.248 ± 0.003 Å
• b: 10.2025 ± 0.0011 Å
• c: 17.7389 ± 0.0019 Å
• α: 90°
• β: 108.503 ± 0.004°
• γ: 90°
• Cell volume: 4676.5 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1218
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.0857
• Weighted residual factors for all reflections included in the refinement: 0.1113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No