Information card for entry 2100000

Structure parameters

• Common name: Bis(N-methyl-imidazolono)triphendioxazine
• Chemical name: 6,14-Dichlor-1,9-dimethyl-1,3,9,11-tetrahydro-diimidazo[4,5-b:4',5'-m] triphendioxazin-2,10-dion
• Formula: C22 H12 Cl2 N6 O4
• Calculated formula: C22 H12 Cl2 N6 O4
• SMILES: c1(c2c(oc3c(n2)cc2c(c3)N(C(=O)N2)C)c(c2c1oc1c(n2)cc2c(c1)N(C(=O)N2)C)Cl)Cl
• Title of publication: Determination of the structure of the violet pigment C~22~H~12~Cl~2~N~6~O~4~ from a non-indexed X-ray powder diagram
• Authors of publication: Schmidt, Martin U.; Ermrich, Martin; Dinnebier, Robert E.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 1
• Pages of publication: 37 - 45
• a: 4.2753 ± 0.0015 Å
• b: 8.311 ± 0.003 Å
• c: 14.092 ± 0.005 Å
• α: 107.23 ± 0.03°
• β: 93.53 ± 0.02°
• γ: 97.17 ± 0.03°
• Cell volume: 471.9 ± 0.3 ų
• Cell temperature: 293 ± 10 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.162
• Weighted residual factors for all reflections included in the refinement: 0.212
• Goodness-of-fit parameter for all reflections included in the refinement: 11.5
• Diffraction radiation wavelength: 1.54059 Å
• Diffraction radiation type: Cu-Ka
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No