Information card for entry 2017981

Structure parameters

• Common name: 3,13,23-triazahexacyclo[14.7.0.0^2,10^.0^4,9^.0^11,15^.0^17,22^]tricosa- 1(16),2(10),4,6,8,11(15),17(22),18,20-nonaene-12,14-dione
• Chemical name: 12,13-Dihydro-5<i>H</i>-indolo[2,3-<i>a</i>]pyrrolo[3,4-<i>c</i>]carbazole- 5,7(6<i>H</i>)-dione monohydrate
• Formula: C20 H13 N3 O3
• Calculated formula: C20 H13 N3 O3
• SMILES: [nH]1c2ccccc2c2c1c1[nH]c3c(c1c1c2c(=O)[nH]c1=O)cccc3.O
• Title of publication: Arcyriaflavin A monohydrate
• Authors of publication: Fernandes, José A.; Almeida Paz, Filipe A.; Marques, Joana; Marques, Maria P. M.; Braga, Susana S.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 2
• Pages of publication: o57 - o59
• a: 4.7347 ± 0.0001 Å
• b: 18.1877 ± 0.0007 Å
• c: 18.1068 ± 0.0006 Å
• α: 90°
• β: 93.594 ± 0.002°
• γ: 90°
• Cell volume: 1556.17 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.1123
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1186
• Weighted residual factors for all reflections included in the refinement: 0.1405
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes