Information card for entry 7214793

Structure parameters

• Chemical name: (1,3-diphenyl-1,3-propanedionato)thiocyanatobis(morpholine)copper(II)
• Formula: C24 H29 Cu N3 O4 S
• Calculated formula: C24 H29 Cu N3 O4 S
• SMILES: c1(ccccc1)C1=CC(c2ccccc2)=[O][Cu]([NH]2CCOCC2)(N=C=S)(O1)[NH]1CCOCC1
• 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: 6.4957 ± 0.0002 Å
• b: 23.028 ± 0.001 Å
• c: 8.5679 ± 0.0003 Å
• α: 90°
• β: 102.451 ± 0.004°
• γ: 90°
• Cell volume: 1251.47 ± 0.08 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0535
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0889
• Weighted residual factors for all reflections included in the refinement: 0.0918
• Goodness-of-fit parameter for all reflections included in the refinement: 0.957
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No