Information card for entry 4112432

Structure parameters

• Chemical name: Potassium 18-crown-6 nitrobenzenide
• Formula: C18 H29 K N O8
• Calculated formula: C18 H29 K N O8
• SMILES: c1(ccccc1)N(=[O]1)=[O][K]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: 8.5003 ± 0.0006 Å
• b: 14.3615 ± 0.001 Å
• c: 17.5727 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2145.2 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0659
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for all reflections: 0.1494
• Weighted residual factors for significantly intense reflections: 0.1222
• Goodness-of-fit parameter for all reflections: 1.064
• Goodness-of-fit parameter for significantly intense reflections: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No