Information card for entry 2225357

Structure parameters

• Chemical name: 2,25-Dioxo-27,28-diphenyl-30-oxa-29-thia-3,10,17,24- tetraazapentacyclo[24.2.1.1^12,15^.0^4,9^.0^18,23^]triaconta- 5,7,9(4),10,12,14,16,18,20,22,26,28-dodecaene chloroform disolvate
• Formula: C38 H26 Cl6 N4 O3 S
• Calculated formula: C38 H26 Cl6 N4 O3 S
• SMILES: s1c2c(c(c1C(=O)Nc1c(N=Cc3oc(cc3)C=Nc3c(NC2=O)cccc3)cccc1)c1ccccc1)c1ccccc1.ClC(Cl)Cl.ClC(Cl)Cl
• Title of publication: 2,25-Dioxo-27,28-diphenyl-30-oxa-29-thia-3,10,17,24-tetraazapentacyclo[24.2.1.1^12,15^.0^4,9^.0^18,23^]triaconta-5,7,9(4),10,12,14,16,18,20,22,26,28-dodecaene chloroform disolvate
• Authors of publication: Askerov, Rizvan K.; Roznyatovsky, Vladimir V.; Katayev, Evgeny A.; Maharramov, Abel M.; Khrustalev, Victor N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 3
• Pages of publication: o660 - o661
• a: 13.0957 ± 0.0015 Å
• b: 31.854 ± 0.003 Å
• c: 8.7368 ± 0.0009 Å
• α: 90°
• β: 98.857 ± 0.003°
• γ: 90°
• Cell volume: 3601.1 ± 0.7 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0945
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.0983
• Weighted residual factors for all reflections included in the refinement: 0.1079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes