Information card for entry 7005018

Structure parameters

• Formula: C20 H20 N6 O2
• Calculated formula: C20 H20 N6 O2
• SMILES: O=C(NCCc1ncccc1)c1nccnc1C(=O)NCCc1ncccc1
• Title of publication: A [2 x 2] nickel(ii) grid and a copper(ii) square result from differing binding modes of a pyrazine-based diamide ligand.
• Authors of publication: Klingele, Julia; Boas, John F.; Pilbrow, John R.; Moubaraki, Boujemaa; Murray, Keith S.; Berry, Kevin J.; Hunter, Keith A.; Jameson, Geoffrey B.; Boyd, Peter D. W.; Brooker, Sally
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2007
• Journal issue: 6
• Pages of publication: 633 - 645
• a: 5.04 ± 0.0002 Å
• b: 20.6432 ± 0.0006 Å
• c: 17.8496 ± 0.0002 Å
• α: 90°
• β: 93.204 ± 0.002°
• γ: 90°
• Cell volume: 1854.2 ± 0.09 ų
• Cell temperature: 83 ± 2 K
• Ambient diffraction temperature: 83 ± 2 K
• Number of distinct elements: 4
• 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: 0.1226
• Residual factor for significantly intense reflections: 0.0604
• Weighted residual factors for significantly intense reflections: 0.1066
• Weighted residual factors for all reflections included in the refinement: 0.1315
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No