Information card for entry 4330683

Structure parameters

• Common name: H2pyN2dien(Me3)
• Formula: C28 H34 N6 O2
• Calculated formula: C28 H34 N6 O2
• SMILES: O=C1Nc2c(CN(CCN(CCN(Cc3c(NC(=O)c4nc1ccc4)cccc3)C)C)C)cccc2
• Title of publication: Synthesis of Binucleating Macrocycles and Their Nickel(II) Hydroxo- and Cyano-Bridged Complexes with Divalent Ions: Anatomical Variation of Ligand Features
• Authors of publication: Xiaofeng Zhang; Deguang Huang; Yu-Sheng Chen; R. H. Holm
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 11017 - 11029
• a: 11.0491 ± 0.0005 Å
• b: 11.2919 ± 0.0005 Å
• c: 11.6718 ± 0.0005 Å
• α: 65.896 ± 0.002°
• β: 70.06 ± 0.002°
• γ: 76.715 ± 0.002°
• Cell volume: 1242.6 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0442
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0954
• Weighted residual factors for all reflections included in the refinement: 0.1002
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No