Information card for entry 4348054

Structure parameters

• Formula: C25 H41 N5
• Calculated formula: C25 H41 N5
• SMILES: CCCCCCCCCCCCCCCCCCn1cnc2c1ncn1c2ncc1
• 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: 21.54 ± 0.003 Å
• b: 10.0582 ± 0.0011 Å
• c: 11.1193 ± 0.0013 Å
• α: 90°
• β: 95.358 ± 0.004°
• γ: 90°
• Cell volume: 2398.5 ± 0.5 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 3
• 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: 0.0617
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1385
• Weighted residual factors for all reflections included in the refinement: 0.1478
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No