Information card for entry 7215867

Structure parameters

• Formula: C13.5 H16 Cd0.25 N5.5 O3.5
• Calculated formula: C13.5 H16 Cd0.25 N5.5 O3.5
• Title of publication: Crystal engineering with a purine rare tautomer: structures and luminescence properties
• Authors of publication: Khanna, Shruti; Verma, Sandeep
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 29
• Pages of publication: 6680
• a: 10.1946 ± 0.0014 Å
• b: 11.962 ± 0.0017 Å
• c: 12.8764 ± 0.0018 Å
• α: 91.286 ± 0.002°
• β: 90.548 ± 0.002°
• γ: 109.725 ± 0.003°
• Cell volume: 1477.5 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.072
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1039
• Weighted residual factors for all reflections included in the refinement: 0.1652
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No