Information card for entry 2206064

Structure parameters

• Chemical name: 7,8,15,16-tetraazadibenzo[b,n]perylene monohydrate
• Formula: C24 H14 N4 O
• Calculated formula: C24 H14 N4 O
• SMILES: n1c2ccccc2c2ccnc3c2c1c1c2c3nccc2c2ccccc2n1.O
• Title of publication: π‒π stacking in 7,8,15,16-tetraazadibenzo[<i>b</i>,<i>n</i>]perylene monohydrate at 110K
• Authors of publication: Zafra Stein; Israel Goldberg
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 6
• Pages of publication: o1554 - o1556
• a: 9.3302 ± 0.0003 Å
• b: 10.9224 ± 0.0004 Å
• c: 16.5491 ± 0.0007 Å
• α: 90°
• β: 93.641 ± 0.002°
• γ: 90°
• Cell volume: 1683.08 ± 0.11 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.1084
• Residual factor for significantly intense reflections: 0.062
• Weighted residual factors for significantly intense reflections: 0.1415
• Weighted residual factors for all reflections included in the refinement: 0.1664
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes