Information card for entry 1569071

Structure parameters

• Formula: C9 H21 Br N O
• Calculated formula: C9 H21 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: 8.7747 ± 0.0006 Å
• b: 8.8458 ± 0.0006 Å
• c: 8.9862 ± 0.0005 Å
• α: 94.525 ± 0.005°
• β: 105.831 ± 0.005°
• γ: 117.457 ± 0.007°
• Cell volume: 578.09 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0766
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1367
• Weighted residual factors for all reflections included in the refinement: 0.1491
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No