Information card for entry 7215869

Structure parameters

• Formula: C31 H38 Cd N10 O8
• Calculated formula: C31 H38 Cd N10 O8
• SMILES: [Cd]12([O]=C(O1)C)([O]=C(O2)C)([OH2])([n]1c2c(n(c1)Cc1ccccc1)nc[nH]c2=NOC)[n]1cn(c2nc[nH]c(=NOC)c12)Cc1ccccc1.OC
• 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: 9.8188 ± 0.0012 Å
• b: 11.2793 ± 0.0013 Å
• c: 16.186 ± 0.002 Å
• α: 109.391 ± 0.003°
• β: 92.323 ± 0.002°
• γ: 97.053 ± 0.002°
• Cell volume: 1671.8 ± 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: 0.0478
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.1288
• Goodness-of-fit parameter for all reflections included in the refinement: 1.188
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No