Information card for entry 1505576

Structure parameters

• Formula: C80 H104 Cl2 N2 Na2 O26
• Calculated formula: C80 H104 Cl2 N2 Na2 O26
• SMILES: Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].[Na]123456OC7=C(c8ccc(N(CCC)CCC)cc8)C(C7=C7C=CC(=[N+](CCC)CCC)C=C7)=[O][Na]789%10%11[O]%12c%13cc%14C%15(C)c%16cc%17[O]1CC[O]2CC[O]3c1c2[O]4CC[O]5CC[O]6c%17cc%16C(c%14cc%13[O]9CC[O]%10CC[O]%11c3cc4C5(c(c2)c(C(c4cc3[O]7CC[O]8CC%12)(CC5)C)c1)C)(CC%15)C.O.O.O.O
• Title of publication: Protecting a squaraine near-IR dye through its incorporation in a slippage-derived [2]rotaxane.
• Authors of publication: Hsueh, Sheng-Yao; Lai, Chien-Chen; Liu, Yi-Hung; Wang, Yu; Peng, Shie-Ming; Chiu, Sheng-Hsien
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 22
• Pages of publication: 4523 - 4526
• a: 34.7389 ± 0.0005 Å
• b: 34.7389 ± 0.0005 Å
• c: 14.3489 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 17316.1 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.1578
• Residual factor for significantly intense reflections: 0.0838
• Weighted residual factors for significantly intense reflections: 0.2386
• Weighted residual factors for all reflections included in the refinement: 0.2796
• Goodness-of-fit parameter for all reflections included in the refinement: 1.291
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No