Information card for entry 2300772

Structure parameters

• Formula: C7 H10 N2
• Calculated formula: C7 H10 N2
• Title of publication: Determination of partial atomic charges from single-crystal X-ray diffraction by refinement of occupancy of spherical atoms
• Authors of publication: Keller, Taylor; Byrne, Alex; Prakash, Prabhat; Zdilla, Michael
• Journal of publication: Journal of Applied Crystallography
• Year of publication: 2026
• Journal volume: 59
• Journal issue: 5
• Pages of publication: 1614 - 1629
• a: 6.0341 ± 0.001 Å
• b: 7.4642 ± 0.0012 Å
• c: 14.671 ± 0.002 Å
• α: 90°
• β: 93.966 ± 0.004°
• γ: 90°
• Cell volume: 659.2 ± 0.18 ų
• Cell temperature: 100.02 K
• Ambient diffraction temperature: 100.02 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0339
• Residual factor for significantly intense reflections: 0.0205
• Weighted residual factors for significantly intense reflections: 0.0302
• Weighted residual factors for all reflections included in the refinement: 0.034
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1274
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes