Information card for entry 2216620

Structure parameters

• Chemical name: Diethyl 2,6-bis(4-ethynylphenyl)-4,8-dioxoperhydro- 2,3a,4a,6,7a,8a-hexaaza-cyclopenta[def]fluorene-8b,8c-dicarboxylate
• Formula: C30 H28 N6 O6
• Calculated formula: C30 H28 N6 O6
• SMILES: CCOC(=O)[C@]12N3CN(CN1C(=O)N1[C@@]2(C(=O)OCC)N(C3=O)CN(C1)c1ccc(cc1)C#C)c1ccc(cc1)C#C
• Title of publication: Diethyl 2,6-bis(4-ethynylphenyl)-4,8-dioxoperhydro-2,3a,4a,6,7a,8a-hexaaza-cyclopenta[<i>def</i>]fluorene-8b,8c-dicarboxylate
• Authors of publication: Hu, Sheng-Li; Wang, Shuai; Cao, Liping
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4542 - o4542
• a: 16.0226 ± 0.001 Å
• b: 14.0617 ± 0.0009 Å
• c: 13.787 ± 0.0009 Å
• α: 90°
• β: 115.523 ± 0.001°
• γ: 90°
• Cell volume: 2803.1 ± 0.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0838
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1319
• Weighted residual factors for all reflections included in the refinement: 0.1466
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes