Information card for entry 4033730

Structure parameters

• Formula: C16 H21 N5
• Calculated formula: C16 H21 N5
• SMILES: c12n3c(cccc3nc(C(C)(C)C)n2)nc(C(C)(C)C)n1
• Title of publication: Independently Tuned Frontier Orbital Energy Levels of 1,3,4,6,9b-Pentaazaphenalene Derivatives by the Conjugation Effect.
• Authors of publication: Watanabe, Hiroyuki; Tanaka, Kazuo; Chujo, Yoshiki
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 5
• Pages of publication: 2768 - 2778
• a: 22.736 ± 0.004 Å
• b: 8.2462 ± 0.0011 Å
• c: 8.0625 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1511.6 ± 0.4 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 3
• Space group number: 63
• Hermann-Mauguin space group symbol: C m c m
• Hall space group symbol: -C 2c 2
• Residual factor for all reflections: 0.1055
• Residual factor for significantly intense reflections: 0.0702
• Weighted residual factors for significantly intense reflections: 0.1713
• Weighted residual factors for all reflections included in the refinement: 0.1899
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No