Information card for entry 8107585

Structure parameters

• Formula: C12 H13 Br N2 O2
• Calculated formula: C12 H13 Br N2 O2
• Title of publication: Crystal structure of 1,10-phenanthrolinium bromide dihydrate, C12H9N2Br
• Authors of publication: Adeloye, Adewale O.; Clayton, Hadley S.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2023
• Journal volume: 238
• Journal issue: 5
• Pages of publication: 867 - 869
• a: 7.4005 ± 0.0013 Å
• b: 9.4122 ± 0.0016 Å
• c: 9.7916 ± 0.0017 Å
• α: 98.235 ± 0.009°
• β: 101.744 ± 0.008°
• γ: 111.005 ± 0.007°
• Cell volume: 605.69 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 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: 0.0229
• Residual factor for significantly intense reflections: 0.0209
• Weighted residual factors for significantly intense reflections: 0.0507
• Weighted residual factors for all reflections included in the refinement: 0.0514
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No