Information card for entry 7214791

Structure parameters

• Chemical name: (2,2,6,6-tetramethyl-3,5-heptanedionato)thiocyanatobis(morpholine)copper(II)
• Formula: C20 H37 Cu N3 O4 S
• Calculated formula: C20 H37 Cu N3 O4 S
• SMILES: CC(C)(C)C1=[O][Cu](OC(=C1)C(C)(C)C)([NH]1CCOCC1)([NH]1CCOCC1)N=C=S
• 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: 10.458 ± 0.002 Å
• b: 37.201 ± 0.006 Å
• c: 7.053 ± 0.002 Å
• α: 90°
• β: 108.72 ± 0.02°
• γ: 90°
• Cell volume: 2598.8 ± 1 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: 0.2423
• Residual factor for significantly intense reflections: 0.2156
• Weighted residual factors for significantly intense reflections: 0.5189
• Weighted residual factors for all reflections included in the refinement: 0.5347
• Goodness-of-fit parameter for all reflections included in the refinement: 1.843
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No