Information card for entry 4500477

Structure parameters

• Common name: 9-carboxypropyladenine cobalt complex
• Formula: C16 H28 Co N10 O10
• Calculated formula: C16 H28 Co N10 O10
• SMILES: c12c(c(ncn1)N)ncn2CCC(=O)O[Co]([OH2])([OH2])(OC(=O)CCn1c2c(c(ncn2)N)nc1)([OH2])[OH2].O.O
• Title of publication: Crystallographic Signatures of Cobalt Coordination with Modified Adenine Nucleobase Containing Carboxyl Group Pendants
• Authors of publication: Mishra, Ashutosh Kumar; Kumar, Jitendra; Khanna, Shruti; Verma, Sandeep
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 5
• Pages of publication: 1623
• a: 7.937 ± 0.003 Å
• b: 12.11 ± 0.004 Å
• c: 12.301 ± 0.004 Å
• α: 90°
• β: 99.007 ± 0.002°
• γ: 90°
• Cell volume: 1167.8 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0966
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.1126
• Weighted residual factors for all reflections included in the refinement: 0.1763
• Goodness-of-fit parameter for all reflections included in the refinement: 1.154
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No