Information card for entry 4112938

Structure parameters

• Formula: C30 H26 Mn N12 O6
• Calculated formula: C30 H26 Mn N12 O6
• SMILES: c1nc(c2c(n1)[nH]cn2)N.[Mn]12([OH2])([n]3c(C(=O)O1)ccc1ccccc31)([OH2])[n]1c(C(=O)O2)ccc2ccccc12.c1nc(c2c(n1)[nH]cn2)N
• Title of publication: Adenine Ribbon with Watson-Crick and Hoogsteen Motifs as the "Double-Sided Adhesive Tape" in the Supramolecular Structure of Adenine and Metal Carboxylate
• Authors of publication: Danuta Dobrzyńska; Lucjan B. Jerzykiewicz
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 11118 - 11119
• a: 7.161 ± 0.002 Å
• b: 28.055 ± 0.006 Å
• c: 7.651 ± 0.002 Å
• α: 90°
• β: 110.3 ± 0.1°
• γ: 90°
• Cell volume: 1441.6 ± 1.1 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0728
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.131
• Weighted residual factors for all reflections included in the refinement: 0.1528
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No