Information card for entry 7206010

Structure parameters

• Formula: C28 H34 N4 O5 S
• Calculated formula: C28 H34 N4 O5 S
• SMILES: C1(=O)NCc2ccc3ccc(CNC(=O)NCc4ccc5ccc(CN1)cc5c4)cc3c2.CS(C)=O.O.O
• Title of publication: A bis-urea naphthalene macrocycle displaying two crystal structures with parallel ureas
• Authors of publication: Geer, Michael F.; Smith, Mark D.; Shimizu, Linda S.
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 11
• Pages of publication: 3665
• a: 7.1366 ± 0.0004 Å
• b: 10.9517 ± 0.0006 Å
• c: 33.5506 ± 0.0018 Å
• α: 90°
• β: 94.278 ± 0.001°
• γ: 90°
• Cell volume: 2614.9 ± 0.2 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: 0.0823
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.0655
• Weighted residual factors for all reflections included in the refinement: 0.0748
• Goodness-of-fit parameter for all reflections included in the refinement: 0.826
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No