Information card for entry 4115178

Structure parameters

• Formula: C31 H48 Cr2 F3 K N6 O3 S
• Calculated formula: C31 H48 Cr2 F3 K N6 O3 S
• SMILES: [Cr]1234([C]5#[CH][K]6789%10%11%125([C]1#[CH]7)([C]2#[CH]8)[CH]#[C]%10[Cr]12([C]%11#[CH]%12)([C]9#[CH]6)[N]5(CC[N]1(CC[N]2(CC5)C)C)C)[N]1(CC[N]3(CC[N]4(CC1)C)C)C.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Synthesis and Alkali Metal Ion-Binding Properties of a Chromium(III) Triacetylide Complex
• Authors of publication: Louise A. Berben; Jeffrey R. Long
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 11588 - 11589
• a: 12.2852 ± 0.0008 Å
• b: 20.4722 ± 0.0013 Å
• c: 14.9007 ± 0.0009 Å
• α: 90°
• β: 90.54°
• γ: 90°
• Cell volume: 3747.4 ± 0.4 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 8
• 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: 0.0815
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for all reflections: 0.1415
• Weighted residual factors for significantly intense reflections: 0.1253
• Goodness-of-fit parameter for all reflections: 1.044
• Goodness-of-fit parameter for significantly intense reflections: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No