Information card for entry 7128541

Structure parameters

• Formula: C14 H31 Br2 Cr N O9
• Calculated formula: C14 H31 Br2 Cr N O9
• SMILES: [Cr](Br)(=O)(=O)[O-].BrCC[NH3+].C1COCCOCCOCCOCCOCCO1
• Title of publication: Solid solutions of flexible host-guest supramolecules for tuning molecular motion and phase transitions.
• Authors of publication: Zhou, Xun-Hui; Zeng, Ying; Tang, Shao-Bin; Yu, Zi-Ru; Cao, Li-Ming; Du, Zi-Yi; He, Chun-Ting
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 59
• Pages of publication: 7292 - 7295
• a: 8.7327 ± 0.0003 Å
• b: 11.6396 ± 0.0004 Å
• c: 12.0019 ± 0.0004 Å
• α: 107.718 ± 0.002°
• β: 100.411 ± 0.002°
• γ: 98.142 ± 0.002°
• Cell volume: 1117.48 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0261
• Residual factor for significantly intense reflections: 0.021
• Weighted residual factors for significantly intense reflections: 0.0522
• Weighted residual factors for all reflections included in the refinement: 0.0538
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No