Information card for entry 8104580

Structure parameters

• Common name: (2.2.2-cryptand)-potassium cyclopentadienide
• Chemical name: (4,7,13,16,21,24-hexaoxa-1,10-diazabicyclo[8.8.8]hexacosane-κ^8^N~2~,O~6~) potassium cyclopentadienide
• Formula: C23 H41 K N2 O6
• Calculated formula: C23 H41 K N2 O6
• SMILES: [K]1234567[N]89CC[O]2CC[O]3CC[N]1(CC[O]4CC[O]5CC8)CC[O]7CC[O]6CC9.[cH-]1cccc1
• Title of publication: Crystal structure of (4,7,13,16,21,24-hexaoxa-1,10-diazabicyclo[8.8.8]hexacosane-κ 8 N 2, O 6) potassium cyclopentadienide, [K([2.2.2]crypt)]Cp, C23H41KN2O6
• Authors of publication: Fischer, Christina; Klein, Wilhelm; Fässler, Thomas F.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2021
• Journal volume: 236
• Journal issue: 6
• Pages of publication: 1259 - 1261
• a: 10.9817 ± 0.0006 Å
• b: 23.833 ± 0.0015 Å
• c: 9.7379 ± 0.0007 Å
• α: 90°
• β: 94.705 ± 0.005°
• γ: 90°
• Cell volume: 2540.1 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0583
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0642
• Weighted residual factors for all reflections included in the refinement: 0.0682
• Goodness-of-fit parameter for all reflections included in the refinement: 0.866
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No