Information card for entry 4034027

Structure parameters

• Formula: C21 H28 N6
• Calculated formula: C21 H28 N6
• SMILES: N1=C(/C=C/C2=NN=C(C)C2(C)C)C(C(=N1)/C=C/C1=NN=C(C)C1(C)C)(C)C
• Title of publication: Two-Step Transformation of Aliphatic Polyketones into π-Conjugated Polyimines.
• Authors of publication: Manabe, Yumehiro; Uesaka, Mitsuharu; Yoneda, Tomoki; Inokuma, Yasuhide
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 16
• Pages of publication: 9957 - 9964
• a: 15.1672 ± 0.0015 Å
• b: 6.1734 ± 0.0006 Å
• c: 10.7592 ± 0.0011 Å
• α: 90°
• β: 98.628 ± 0.009°
• γ: 90°
• Cell volume: 996.02 ± 0.17 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 3
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0595
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1338
• Weighted residual factors for all reflections included in the refinement: 0.1409
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No