Information card for entry 3500006

Structure parameters

• Formula: C30 H54 N14 Ni O3 S
• Calculated formula: C30 H48 N14 Ni O3 S
• SMILES: CS(C)=O.C1CC[C@H]2[C@H](C1)[NH2][Ni]13([NH2]2)([NH2][C@@H]2[C@@H]([NH2]3)CCCC2)[NH2][C@@H]2[C@@H]([NH2]1)CCCC2.[O-]c1ccnc2n1ncn2.[O-]c1ccnc2n1ncn2.CS(C)=O.C1CC[C@@H]2[C@@H](C1)[NH2][Ni]13([NH2]2)([NH2][C@H]2[C@H]([NH2]3)CCCC2)[NH2][C@H]2[C@H]([NH2]1)CCCC2.[O-]c1ccnc2n1ncn2.[O-]c1ccnc2n1ncn2
• Authors of publication: Mohammad Abul Haj; Miguel Quirós; Juan M. Salas
• Journal of publication: Personal communication to COD
• Year of publication: 2011
• a: 15.37 ± 0.003 Å
• b: 18.304 ± 0.004 Å
• c: 13.372 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3762 ± 1.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.128
• Residual factor for significantly intense reflections: 0.0636
• Weighted residual factors for all reflections: 0.1673
• Weighted residual factors for significantly intense reflections: 0.1386
• Goodness-of-fit parameter for all reflections: 1.005
• Goodness-of-fit parameter for significantly intense reflections: 1.148
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No