Information card for entry 7225192

Structure parameters

• Formula: C40 H36 N8 Ni2 O20
• Calculated formula: C40 H36 N8 Ni2 O20
• SMILES: c12ccc(c3c1C1c4c(C3=O)c(N(=O)=O)ccc4O[Ni]34(Oc5ccc(c6c5C5c7c(C6=O)c(N(=O)=O)ccc7O[Ni](O2)([O]=CN(C)C)([O]=13)([O]4=5)[O]=CN(C)C)N(=O)=O)([O]=CN(C)C)[O]=CN(C)C)N(=O)=O
• 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: 9.578 ± 0.0007 Å
• b: 11.0933 ± 0.0008 Å
• c: 20.1508 ± 0.0014 Å
• α: 90°
• β: 99.517 ± 0.006°
• γ: 90°
• Cell volume: 2111.6 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1422
• Residual factor for significantly intense reflections: 0.0765
• Weighted residual factors for significantly intense reflections: 0.1479
• Weighted residual factors for all reflections included in the refinement: 0.1696
• Goodness-of-fit parameter for all reflections included in the refinement: 1.135
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No