Information card for entry 7102107

Structure parameters

• Common name: AC578
• Formula: C8 H12 Cu N6 O6
• Calculated formula: C8 H12 Cu N6 O6
• SMILES: C1(C(=[NH][Cu]2(N=1=O)(N(=C(C(=[NH]2)OC)C#N)=O)([OH2])[OH2])OC)C#N
• Title of publication: Solvothermal vs. bench-top reactions: Control over the formation of discrete complexes and coordination polymers
• Authors of publication: Chesman, Anthony S. R.; Turner, David R.; Price, David J.; Moubaraki, Boujemaa; Murray, Keith S.; Deacon, Glen B.; Batten, Stuart R.
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2007
• Journal issue: 34
• Pages of publication: 3541 - 3543
• a: 5.1369 ± 0.001 Å
• b: 6.771 ± 0.0014 Å
• c: 10.113 ± 0.002 Å
• α: 74.96 ± 0.03°
• β: 83.83 ± 0.03°
• γ: 79.17 ± 0.03°
• Cell volume: 333.01 ± 0.12 ų
• Cell temperature: 123 ± 1 K
• Ambient diffraction temperature: 123 ± 1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0287
• Residual factor for significantly intense reflections: 0.0257
• Weighted residual factors for significantly intense reflections: 0.0627
• Weighted residual factors for all reflections included in the refinement: 0.0644
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No