Information card for entry 2007838

Structure parameters

• Chemical name: 2-(4,5,6,7-Tetrahydrodiazepin2-yl)phthalazinone-1 Hydroiodides
• Formula: C13 H15 I N4 O
• Calculated formula: C13 H15 I N4 O
• SMILES: [I-].O=c1n(ncc2ccccc12)C1=[NH+]CCCCN1
• Title of publication: 2-(1,2-Dihydro-1-oxophthalazin-2-yl)-4,5-dihydroimidazolium Iodide and 2-(1,2-Dihydro-1-oxophthalazin-2-yl)-4,5,6,7-tetrahydro-1,3-diazepinium Iodide
• Authors of publication: Główka, Marek L.; Książek, Waldemar
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Pages of publication: 1691 - 1693
• a: 8.196 ± 0.002 Å
• b: 8.55 ± 0.002 Å
• c: 10.787 ± 0.002 Å
• α: 77.43 ± 0.03°
• β: 73.15 ± 0.03°
• γ: 83.58 ± 0.03°
• Cell volume: 705.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.05
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.111
• Weighted residual factors for all reflections included in the refinement: 0.119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No