Information card for entry 7202067

Structure parameters

• Formula: C14 H16 N6 O2
• Calculated formula: C14 H16 N6 O2
• SMILES: n1cc(ccc1)NC(=O)NCCNC(=O)Nc1cnccc1
• Title of publication: Zn(II) metal–organic frameworks (MOFs) derived from a bis-pyridyl-bis-urea ligand: effects of crystallization solvents on the structures and anion binding properties
• Authors of publication: Adarsh, N. N.; Kumar, D. Krishna; Dastidar, Parthasarathi
• Journal of publication: CrystEngComm
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 11
• Pages of publication: 1565
• a: 8.593 ± 0.002 Å
• b: 8.85 ± 0.003 Å
• c: 9.927 ± 0.003 Å
• α: 90°
• β: 112.927 ± 0.005°
• γ: 90°
• Cell volume: 695.3 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.053
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.1042
• Weighted residual factors for all reflections included in the refinement: 0.1112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No