Information card for entry 7225190

Structure parameters

• Chemical name: dodeca(acetato)-hexa(chrysazinato)-hexa(N,N-dimethylformamide)-tetra-cobalt(II) N,N-dimethylformamide solvate
• Formula: C144 H156 N12 Ni12 O60
• Calculated formula: C126 H114 N6 Ni12 O54
• SMILES: c12cccc3c1C1c4c(C3=O)cccc4[O]3[Ni]456([O]7c8cccc9c8C8c%10c(C9=O)cccc%10[O]9[Ni]%10%11%12([O]%13c%14cccc%15c%14C%14c%16c(C%15=O)cccc%16[O]%15[Ni]%16%17%18([O]%19c%20cccc%21c%20C%20c%22c(C%21=O)cccc%22[O]%21[Ni]%22%23%24([O]%25c%26cccc%27c%26C%26c%28c(C%27=O)cccc%28[O]%27[Ni]%28%29%30([O]%31c%32cccc%33c%32C%32c%34c(C%33=O)cccc%34[O]%33[Ni]%34%35%36([O]2[Ni]2%33([O]=C([O]%35[Ni]37([O]=1%34)([O]=C(O%36)C)[O]=C([O]5[Ni]9%13([O]=C([O]%11[Ni]%15%19([O]%10=%14)([O]=C(O%12)C)[O]=C([O]%17[Ni]%21%25([O]=C([O]%23[Ni]%27%31([O]%22=%26)([O]=C(O%24)C)[O]=C([O]%292)C)C)([O]%16=%20)[O]=C(O%18)C)C)C)([O]4=8)[O]=C(O6)C)C)C)([O]%28=%32)[O]=C(O%30)C)[O]=CN(C)C)[O]=CN(C)C)[O]=CN(C)C)[O]=CN(C)C)[O]=CN(C)C)[O]=CN(C)C
• Title of publication: Transition metal coordination complexes of chrysazin
• Authors of publication: Beldon, Patrick J.; Henke, Sebastian; Monserrat, Bartomeu; Tominaka, Satoshi; Stock, Norbert; Cheetham, Anthony K.
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 27
• Pages of publication: 5121
• a: 28.6809 ± 0.0007 Å
• b: 28.6809 ± 0.0007 Å
• c: 15.8967 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 11324.6 ± 0.5 ų
• Cell temperature: 120.1 ± 0.14 K
• Ambient diffraction temperature: 120.1 ± 0.14 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0319
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0831
• Weighted residual factors for all reflections included in the refinement: 0.0847
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No