Information card for entry 7201336

Structure parameters

• Formula: C20 H16 Cl2 Cu N4 O
• Calculated formula: C20 H16 Cl2 Cu N4 O
• SMILES: c1cccc2c3cc(cc4c5cccc[n]5[Cu](Cl)(Cl)([n]12)[n]34)c1cccnc1.O
• Title of publication: Structural diversity in the reactions of 4′-(pyridyl)-2,2′:6′,2″-terpyridine ligands and bis{4′-(4-pyridyl)-2,2′:6′,2″-terpyridine}iron(II) with copper(II) salts
• Authors of publication: Beves, Jonathon E.; Constable, Edwin C.; Decurtins, Silvio; Dunphy, Emma L.; Housecroft, Catherine E.; Keene, Tony D.; Neuburger, Markus; Schaffner, Silvia; Zampese, Jennifer A.
• Journal of publication: CrystEngComm
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 11
• Pages of publication: 2406
• a: 8.6108 ± 0.0009 Å
• b: 14.2027 ± 0.0013 Å
• c: 15.6746 ± 0.0014 Å
• α: 88.347 ± 0.007°
• β: 78.786 ± 0.008°
• γ: 78.373 ± 0.008°
• Cell volume: 1841.7 ± 0.3 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.0324
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.079
• Weighted residual factors for all reflections included in the refinement: 0.0802
• 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