Information card for entry 1569069

Structure parameters

• Formula: C8 H19 Br N O
• Calculated formula: C8 H19 Br N O
• 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: 8.2705 ± 0.0003 Å
• b: 8.3119 ± 0.0004 Å
• c: 8.6304 ± 0.0004 Å
• α: 81.434 ± 0.004°
• β: 78.227 ± 0.004°
• γ: 66.545 ± 0.004°
• Cell volume: 531.3 ± 0.04 ų
• Cell temperature: 294.6 ± 0.5 K
• Ambient diffraction temperature: 294.6 ± 0.5 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0401
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0945
• Weighted residual factors for all reflections included in the refinement: 0.0966
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No