Information card for entry 4503223

Structure parameters

• Chemical name: [trichloro(1H,3H-imidazol[2,3-f][1,10]phenanthroline) copper(II)] hydrate
• Formula: C13 H13 Cl3 Cu N4 O2
• Calculated formula: C13 H13 Cl3 Cu N4 O2
• SMILES: [Cu]1(Cl)([n]2cccc3c2c2[n]1cccc2c1[nH]c[nH+]c31)(Cl)Cl.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: 8.8005 ± 0.0005 Å
• b: 9.333 ± 0.0005 Å
• c: 9.937 ± 0.0006 Å
• α: 80.104 ± 0.004°
• β: 80.399 ± 0.003°
• γ: 84.103 ± 0.003°
• Cell volume: 790.46 ± 0.08 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: 0.0655
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1187
• Weighted residual factors for all reflections included in the refinement: 0.1276
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No