Information card for entry 7232781

Structure parameters

• Common name: 2,6-lutidinium hydrogen fumarate
• Formula: C11 H13 N O4
• Calculated formula: C11 H13 N O4
• Title of publication: An XRD and NMR crystallographic investigation of the structure of 2,6-lutidinium hydrogen fumarate
• Authors of publication: Corlett, Emily K.; Blade, Helen; Hughes, Leslie P.; Sidebottom, Philip J.; Walker, David; Walton, Richard I.; Brown, Steven P.
• Journal of publication: CrystEngComm
• Year of publication: 2019
• Journal volume: 21
• Journal issue: 22
• Pages of publication: 3502
• a: 9.8451 ± 0.0003 Å
• b: 15.1918 ± 0.0004 Å
• c: 7.4842 ± 0.0002 Å
• α: 90°
• β: 108.573 ± 0.003°
• γ: 90°
• Cell volume: 1061.07 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0413
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0982
• Weighted residual factors for all reflections included in the refinement: 0.1018
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No