Information card for entry 2206910

Structure parameters

• Chemical name: Diethyl 2,6-dicyclohexyl-4,8-dioxo-22,3,6,7-tetrahydro-1H,5H-2,3a,4a,6,7a,8a- hexaazacyclopenta[def]fluorene-8b,8c-dicarboxylate
• Formula: C26 H40 N6 O6
• Calculated formula: C26 H40 N6 O6
• SMILES: C1CCCCC1N1CN2C(=O)N3C4(C2(C(=O)OCC)N(C1)C(=O)N4CN(C3)C1CCCCC1)C(=O)OCC
• Title of publication: Diethyl 2,6-dicyclohexyl-4,8-dioxo-2,2,3,6,7-tetrahydro-1<i>H</i>,5<i>H</i>-2,3a,4a,6,7a,8a-hexaazacyclopenta[<i>def</i>]fluorene-8b,8c-dicarboxylate
• Authors of publication: Li, Yi-Tao; Zhao, BaoHan; Yin, Guo-Dong; Wu, An-Xin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 10
• Pages of publication: o3368 - o3370
• a: 7.9337 ± 0.0008 Å
• b: 13.0996 ± 0.0013 Å
• c: 13.9361 ± 0.0014 Å
• α: 78.913 ± 0.002°
• β: 79.686 ± 0.002°
• γ: 74.259 ± 0.002°
• Cell volume: 1355.6 ± 0.2 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 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: 0.0953
• Residual factor for significantly intense reflections: 0.0653
• Weighted residual factors for significantly intense reflections: 0.1662
• Weighted residual factors for all reflections included in the refinement: 0.1879
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes