Information card for entry 4110257

Structure parameters

• Formula: C72 H60 Cl18 N8 O6
• Calculated formula: C68 H56 Cl6 N8 O6
• SMILES: C1([O-])=C(c2ccc(cc2)N(C)C)C(=O)C1=C1C=CC(C=C1)=[N+](C)C.C(Cl)(Cl)Cl.C1(=O)c2cccc(C(=O)NCc3c4ccccc4c(c4ccccc34)CNC(=O)c3cccc(C(=O)NCc4c5ccccc5c(c5ccccc45)CN1)n3)n2.C(Cl)(Cl)Cl
• Title of publication: Self-Assembly of Fluorescent Inclusion Complexes in Competitive Media Including the Interior of Living Cells
• Authors of publication: Jeremiah J. Gassensmith; Easwaran Arunkumar; Lorna Barr; Jeffrey M. Baumes; Kristy M. DiVittorio; James R. Johnson; Bruce C. Noll; Bradley D. Smith
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 15054 - 15059
• a: 10.5116 ± 0.0003 Å
• b: 13.4898 ± 0.0004 Å
• c: 13.9436 ± 0.0004 Å
• α: 104.169 ± 0.002°
• β: 90.708 ± 0.002°
• γ: 105.057 ± 0.002°
• Cell volume: 1845.13 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0725
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.1618
• Weighted residual factors for all reflections included in the refinement: 0.1712
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No