Information card for entry 7004297

Structure parameters

• Formula: C19 H20 Cu N6 O9
• Calculated formula: C19 H20 Cu N6 O9
• SMILES: [Cu]1([n]2n(c(C)cc2C)C(n2[n]1c(cc2C)C)c1ccc(C(=O)O)cc1)(ON(=O)=O)ON(=O)=O.OC
• Title of publication: Nickel(ii), copper(ii), and cobalt(ii) solid-state structures formed through hydrogen bonding with ditopic heteroscorpionate ligands
• Authors of publication: Santillan, Guillermo A.; Carrano, Carl J.
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 30
• Pages of publication: 3995 - 4005
• a: 8.813 ± 0.002 Å
• b: 14.928 ± 0.003 Å
• c: 17.776 ± 0.004 Å
• α: 90°
• β: 96.679 ± 0.01°
• γ: 90°
• Cell volume: 2322.7 ± 0.9 ų
• Cell temperature: 240 ± 2 K
• Ambient diffraction temperature: 240 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0427
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0982
• Weighted residual factors for all reflections included in the refinement: 0.1037
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No