Information card for entry 4112434

Structure parameters

• Chemical name: Bis(cesium 18-crown-6 nitrobenzenide)
• Formula: C18 H29 Cs N O8
• Calculated formula: C18 H29 Cs N O8
• SMILES: c1(ccccc1)N(=[O]1)=[O][Cs]123456[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC[O]6CC1
• 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: 26.22 ± 0.002 Å
• b: 8.3768 ± 0.0005 Å
• c: 22.3046 ± 0.0013 Å
• α: 90°
• β: 108.334 ± 0.001°
• γ: 90°
• Cell volume: 4650.3 ± 0.5 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.108
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for all reflections: 0.1372
• Weighted residual factors for significantly intense reflections: 0.1085
• Goodness-of-fit parameter for all reflections: 1.006
• Goodness-of-fit parameter for significantly intense reflections: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No