Information card for entry 4503222

Structure parameters

• Chemical name: [aquodibromo(pyrazino[2,3-f][1,10]phenanthroline-2,3-diamide) copper(II)] hydrate
• Formula: C16 H16 Br2 Cu N6 O5
• Calculated formula: C16 H16 Br2 Cu N6 O5
• SMILES: Br[Cu]1([OH2])([n]2cccc3c2c2[n]1cccc2c1nc(c(nc31)C(=O)N)C(=O)N)Br.O.O
• Title of publication: New Network Structures from Cu(II) Complexes of Chelating Ligands with Appended Hydrogen Bonding Sites
• Authors of publication: Stephenson, Maria D.; Prior, Timothy J.; Hardie, Michaele J.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2008
• Journal volume: 8
• Journal issue: 2
• Pages of publication: 643
• a: 9.4572 ± 0.0019 Å
• b: 10.011 ± 0.002 Å
• c: 11.879 ± 0.002 Å
• α: 103.24 ± 0.03°
• β: 97.97 ± 0.03°
• γ: 107.36 ± 0.03°
• Cell volume: 1018.6 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.028
• Residual factor for significantly intense reflections: 0.0242
• Weighted residual factors for significantly intense reflections: 0.0655
• Weighted residual factors for all reflections included in the refinement: 0.0679
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No