Information card for entry 2209024

Structure parameters

• Chemical name: 2,6-Diisopropyl-2,3,6,7-tetrahydro-2,3a,4a,6,7a,8a-hexaaza-1H,5H- cyclopenta[def]fluorene-4,8-dione
• Formula: C14 H24 N6 O2
• Calculated formula: C14 H24 N6 O2
• SMILES: CC(C)N1CN2C(=O)N3C4C2N(C1)C(=O)N4CN(C3)C(C)C
• Title of publication: 2,6-Diisopropyl-2,3,6,7-tetrahydro-2,3a,4a,6,7a,8a-hexaaza-1<i>H</i>,5<i>H</i>-cyclopenta[<i>def</i>]fluorene-4,8-dione
• Authors of publication: Qin, Shu-Qi; Li, Yi-Tao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 5
• Pages of publication: o1812 - o1813
• a: 13.1492 ± 0.0017 Å
• b: 7.7672 ± 0.001 Å
• c: 14.9337 ± 0.0019 Å
• α: 90°
• β: 94.934 ± 0.002°
• γ: 90°
• Cell volume: 1519.6 ± 0.3 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0713
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.128
• Weighted residual factors for all reflections included in the refinement: 0.1358
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No