Information card for entry 7022284

Structure parameters

• Formula: C42 H76 N4 Ni O6
• Calculated formula: C42 H76 N4 Ni O6
• SMILES: C1(=O)C(=O)O[Ni]23N(C(=O)C(=O)O3)c3c(cccc3)N12.C(CCC)[N+](CCCC)(CCCC)CCCC.C(CCC)[N+](CCCC)(CCCC)CCCC
• Title of publication: The formation of overlooked compounds in the reaction of methyl amine with the diethyl ester of o-phenylenebis(oxamic acid) in MeOH.
• Authors of publication: Abdulmalic, Mohammad A.; Aliabadi, Azar; Petr, Andreas; Kataev, Vladislav; Rüffer, Tobias
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 5
• Pages of publication: 1798 - 1809
• a: 18.5088 ± 0.0004 Å
• b: 17.1731 ± 0.0004 Å
• c: 14.223 ± 0.0004 Å
• α: 90°
• β: 91.997 ± 0.003°
• γ: 90°
• Cell volume: 4518.08 ± 0.19 ų
• Cell temperature: 115 K
• Ambient diffraction temperature: 115 K
• Number of distinct elements: 5
• 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: 0.0445
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.1041
• Weighted residual factors for all reflections included in the refinement: 0.1067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No