Information card for entry 4112436

Structure parameters

• Chemical name: Potassium [2.2.2]cryptand nitrobenzenide
• Formula: C24 H41 K N3 O8
• Calculated formula: C24 H41 K N3 O8
• SMILES: [K]1234567[N]89CC[O]2CC[O]3CC[N]1(CC[O]5CC[O]4CC8)CC[O]7CC[O]6CC9.O=N(=O)c1ccccc1
• 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: 15.7997 ± 0.0008 Å
• b: 10.113 ± 0.0005 Å
• c: 17.4795 ± 0.0009 Å
• α: 90°
• β: 98.022 ± 0.001°
• γ: 90°
• Cell volume: 2765.6 ± 0.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.0435
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for all reflections: 0.1129
• Weighted residual factors for significantly intense reflections: 0.1042
• Goodness-of-fit parameter for all reflections: 1.025
• Goodness-of-fit parameter for significantly intense reflections: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No