Information card for entry 4348055

Structure parameters

• Formula: C9 H9 N5
• Calculated formula: C9 H9 N5
• SMILES: CCn1cnc2c1ncn1c2ncc1
• Title of publication: Metal-Mediated Assembly of 1,N(6)-Ethenoadenine: From Surfaces to DNA Duplexes.
• Authors of publication: Mandal, Soham; Wang, Can; Prajapati, Rajneesh K.; Kösters, Jutta; Verma, Sandeep; Chi, Lifeng; Müller, Jens
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 14
• Pages of publication: 7041 - 7050
• a: 11.1992 ± 0.0004 Å
• b: 7.8525 ± 0.0003 Å
• c: 18.8658 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1659.09 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0474
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.106
• Weighted residual factors for all reflections included in the refinement: 0.1119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No