Information card for entry 7239639

Structure parameters

• Formula: C8 H8 Br4 Na2 O8
• Calculated formula: C8 H8 Br4 Na2 O8
• SMILES: c1(c(c(c(C(=O)[O-])c(Br)c1Br)Br)Br)C(=O)[O-].[Na+].O.O.[Na+].O.O
• Title of publication: The mechanochemical conversion of potassium coordination polymer nanostructures to interpenetrated sodium coordination polymers with halogen bond, metal‒carbon and metal‒metal interactions
• Authors of publication: Kianimehr, Ashkan; Akhbari, Kamran; White, Jonathan; Phuruangrat, Anukorn
• Journal of publication: CrystEngComm
• Year of publication: 2020
• Journal volume: 22
• Journal issue: 5
• Pages of publication: 888 - 894
• a: 12.3021 ± 0.0004 Å
• b: 12.3021 ± 0.0004 Å
• c: 42.415 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6419.2 ± 0.4 ų
• Cell temperature: 130 ± 0.1 K
• Ambient diffraction temperature: 130 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 110
• Hermann-Mauguin space group symbol: I 41 c d
• Hall space group symbol: I 4bw -2c
• Residual factor for all reflections: 0.0444
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0864
• Weighted residual factors for all reflections included in the refinement: 0.0903
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No