Information card for entry 4512523

Structure parameters

• Formula: C14 H14 N6 O
• Calculated formula: C14 H14 N6 O
• SMILES: Oc1c(cccc1)/C=N/CCn1c2ncnc(N)c2nc1
• Title of publication: Imine Component Based Modified Adenine Nucleobase‒Metal Frameworks
• Authors of publication: Pratibha,; Verma, Sandeep
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 1
• Pages of publication: 510
• a: 12.7519 ± 0.0012 Å
• b: 12.3485 ± 0.001 Å
• c: 8.4764 ± 0.0008 Å
• α: 90°
• β: 95.064 ± 0.002°
• γ: 90°
• Cell volume: 1329.5 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0974
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1032
• Weighted residual factors for all reflections included in the refinement: 0.1178
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No