Information card for entry 1569070

Structure parameters

• Formula: C19 H29 Br2 N2
• Calculated formula: C19 H29 Br2 N2
• SMILES: C(CCCCCC[N+]1(C)CCCC1)CC[N+]1(C)CCCC1.[Br-].[Br-]
• Title of publication: Insight into the structure and transport properties of pyrrolidinium-based geminal dicationic-organic ionic crystals: unravelling the role of alkyl-chain length.
• Authors of publication: Mahapatra, Amita; Samantara, Aneeya K.; Barik, Sahadev; Sahoo, Malaya K.; Behera, J. N.; Sarkar, Moloy
• Journal of publication: Soft matter
• Year of publication: 2023
• Journal volume: 19
• Journal issue: 19
• Pages of publication: 3510 - 3518
• a: 15.6157 ± 0.0017 Å
• b: 13.7323 ± 0.0016 Å
• c: 10.4556 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2242.1 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.1124
• Residual factor for significantly intense reflections: 0.0723
• Weighted residual factors for significantly intense reflections: 0.2168
• Weighted residual factors for all reflections included in the refinement: 0.2478
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No