Information card for entry 7214790

Structure parameters

• Chemical name: (2,2,6,6-tetramethyl-3,5-heptanedionato)chloroobis(morpholine)copper(II) monohydrate
• Formula: C19 H39 Cl Cu N2 O5
• Calculated formula: C19 H39 Cl Cu N2 O5
• SMILES: O.CC(C)(C1=CC(=[O][Cu](Cl)([NH]2CCOCC2)([NH]2CCOCC2)O1)C(C)(C)C)C
• Title of publication: Bis(morpholine) hydrogen bond pincer ‒ a novel series of heteroleptic Cu(ii) coordination compounds as receptors for electron rich guests
• Authors of publication: Stilinović, Vladimir; Užarević, Krunoslav; Cvrtila, Ivica; Kaitner, Branko
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 21
• Pages of publication: 7493
• a: 12.0852 ± 0.0003 Å
• b: 9.7689 ± 0.0002 Å
• c: 20.8357 ± 0.0004 Å
• α: 90°
• β: 91.745 ± 0.002°
• γ: 90°
• Cell volume: 2458.7 ± 0.09 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• 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: 0.0647
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1221
• Weighted residual factors for all reflections included in the refinement: 0.1277
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No