Information card for entry 1516453

Structure parameters

• Formula: C48 H50 N8 O5
• Calculated formula: C48 H50 N8 O5
• SMILES: CC(c1cc2cc(c1)c1nnc(o1)c1cc(cc(c1)c1nnc(o1)c1cc(c3oc(c4cc(c5oc2nn5)cc(c4)C(C)(C)C)nn3)cc(c1)C(C)(C)C)C(C)(C)C)(C)C.O
• Title of publication: A linear chain of water molecules accommodated in a macrocyclic nanotube channel.
• Authors of publication: Ono, Katsuhiko; Tsukamoto, Kenichi; Hosokawa, Ryohei; Kato, Masaki; Suganuma, Motohiro; Tomura, Masaaki; Sako, Katsuya; Taga, Keijiro; Saito, Katsuhiro
• Journal of publication: Nano letters
• Year of publication: 2009
• Journal volume: 9
• Journal issue: 1
• Pages of publication: 122 - 125
• a: 30.312 ± 0.005 Å
• b: 20.567 ± 0.003 Å
• c: 6.777 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4225 ± 1.1 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.2907
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.0808
• Weighted residual factors for all reflections included in the refinement: 0.1394
• Goodness-of-fit parameter for all reflections included in the refinement: 0.682
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No