Information card for entry 2208997

Structure parameters

• Chemical name: 6,9-Dibromo-2a,10b-diphenyl-2a,5,10,10b-tetrahydro-2H,3H-2,3,4a, 10a-tetraaza-benzo[g]cyclopenta[cd]azulene-1,4-dione hydrate
• Formula: C24 H20 Br2 N4 O3
• Calculated formula: C24 H20 Br2 N4 O3
• SMILES: Brc1c2c(c(Br)cc1)CN1C(=O)NC3(C1(c1ccccc1)N(C2)C(=O)N3)c1ccccc1.O
• Title of publication: 6,9-Dibromo-2a,10b-diphenyl-2a,5,10,10b-tetrahydro-2<i>H</i>,3<i>H</i>-2,3,4a,10a-tetraazabenzo[<i>g</i>]cyclopenta[<i>cd</i>]azulene-1,4-dione monohydrate
• Authors of publication: Neng-Fang She; Sheng-Li Hu; Hui-Zhen Guo; An-Xin Wu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 5
• Pages of publication: o1754 - o1755
• a: 13.066 ± 0.002 Å
• b: 9.926 ± 0.0015 Å
• c: 18.351 ± 0.003 Å
• α: 90°
• β: 106.539 ± 0.003°
• γ: 90°
• Cell volume: 2281.5 ± 0.6 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 5
• 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: 0.0946
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.124
• Weighted residual factors for all reflections included in the refinement: 0.1363
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes