Information card for entry 4112435

Structure parameters

• Chemical name: Bis(cesium 18-crown-6 nitrobenzenide) tetrahydrofurane disolvate
• Formula: C44 H74 Cs2 N2 O18
• Calculated formula: C44 H74 Cs2 N2 O18
• Title of publication: Crystallographic Distinction between "Contact" and "Separated" Ion Pairs: Structural Effects on Electronic/ESR Spectra of Alkali-Metal Nitrobenzenides
• Authors of publication: Milya G. Davlieva; Jian-Ming Lü; Sergey V. Lindeman; Jay K. Kochi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 4557 - 4565
• a: 8.5177 ± 0.0005 Å
• b: 12.4319 ± 0.0007 Å
• c: 26.1918 ± 0.0014 Å
• α: 99.078 ± 0.001°
• β: 93.002 ± 0.001°
• γ: 102.619 ± 0.001°
• Cell volume: 2661.7 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.055
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for all reflections: 0.1053
• Weighted residual factors for significantly intense reflections: 0.096
• Goodness-of-fit parameter for all reflections: 1.026
• Goodness-of-fit parameter for significantly intense reflections: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No