Information card for entry 4115179

Structure parameters

• Formula: C45 H76 Br Cr3 Cs N9 O2
• Calculated formula: C45 H63 Br Cr3 Cs N9 O2
• SMILES: C(#C)[Cr]12(C#C)([N]3(C)CC[N]1(CC[N]2(CC3)C)C)C#C.O.O.[Cs+].[Br-].C(#C)[Cr]12([N]3(CC[N]2(CC[N]1(CC3)C)C)C)(C#C)C#C.C(#C)[Cr]12(C#C)(C#C)[N]3(CC[N]2(CC[N]1(CC3)C)C)C
• 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: 16.142 ± 0.0009 Å
• b: 16.142 ± 0.0009 Å
• c: 11.8364 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2670.9 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 176
• Hermann-Mauguin space group symbol: P 63/m
• Hall space group symbol: -P 6c
• Residual factor for all reflections: 0.0641
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for all reflections: 0.1356
• Weighted residual factors for significantly intense reflections: 0.1238
• Goodness-of-fit parameter for all reflections: 1.078
• Goodness-of-fit parameter for significantly intense reflections: 1.112
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No