Information card for entry 1574448

Structure parameters

• Chemical name: tetramethylpyrazine_quinol
• Formula: C14 H18 N2 O2
• Calculated formula: C14 H18 N2 O2
• SMILES: c1(ccc(cc1)O)O.c1(C)nc(C)c(C)nc1C
• Title of publication: High-throughput encapsulated nanodroplet screening for accelerated co-crystal discovery
• Authors of publication: Metherall, Jessica P.; Corner, Philip A.; McCabe, James F.; Probert, Michael R.; Hall, Michael J.
• Journal of publication: Chemical Science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 22
• Pages of publication: 9843 - 9853
• a: 7.6282 ± 0.0004 Å
• b: 9.2277 ± 0.0004 Å
• c: 10.0237 ± 0.0005 Å
• α: 90°
• β: 111.011 ± 0.006°
• γ: 90°
• Cell volume: 658.66 ± 0.06 ų
• Cell temperature: 149.99 ± 0.1 K
• Ambient diffraction temperature: 149.99 ± 0.1 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: 0.0363
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0906
• Weighted residual factors for all reflections included in the refinement: 0.0922
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No