Information card for entry 7215868

Structure parameters

• Formula: C13 H13 Cd0.5 Cl1.5 N5 O2.5
• Calculated formula: C13 H13 Cd0.5 Cl1.5 N5 O2.5
• 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: 10.1883 ± 0.0006 Å
• b: 10.9694 ± 0.0007 Å
• c: 15.1248 ± 0.0009 Å
• α: 70.455 ± 0.001°
• β: 75.248 ± 0.001°
• γ: 89.571 ± 0.001°
• Cell volume: 1534.82 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0675
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.1575
• Weighted residual factors for all reflections included in the refinement: 0.1727
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No