Information card for entry 7208638

Structure parameters

• Formula: C17 H18 N6 O5
• Calculated formula: C17 H18 N6 O5
• SMILES: O=C1NC=NOCc2nc(ccc2)CON=CNC(=O)c2nc1ccc2.OC
• Title of publication: Double-layered alcohol: controlling the macroscopic organization of small molecules through the self-assembly of their receptors
• Authors of publication: Yan, Yi; Zhao, Weiwen; Bhagavathy, Ganga Viswanathan; Faurie, Alexandre; Wang, Ruiyao; Petitjean, Anne
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 19
• Pages of publication: 6118 - 6120
• a: 7.5319 ± 0.0008 Å
• b: 15.1775 ± 0.0019 Å
• c: 15.61 ± 0.002 Å
• α: 90°
• β: 98.919 ± 0.003°
• γ: 90°
• Cell volume: 1762.9 ± 0.4 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• 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: 0.0681
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0933
• Weighted residual factors for all reflections included in the refinement: 0.1084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No