Information card for entry 7234752

Structure parameters

• Chemical name: Nitrofurantoin ferulic acid cocrystal
• Formula: C18 H16 N4 O9
• Calculated formula: C18 H16 N4 O9
• Title of publication: An ab initio molecular dynamics method for cocrystal prediction: A validation of the approach
• Authors of publication: Barua, Harsh; Gunnam, Anilkumar; Yadav, Balvant; Nangia, Ashwini; Shastri, Nalini R.
• Journal of publication: CrystEngComm
• Year of publication: 2019
• a: 7.0708 ± 0.0006 Å
• b: 9.0071 ± 0.0007 Å
• c: 15.9404 ± 0.0013 Å
• α: 98.578 ± 0.004°
• β: 99.7 ± 0.003°
• γ: 106.58 ± 0.004°
• Cell volume: 937.95 ± 0.14 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0428
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0935
• Weighted residual factors for all reflections included in the refinement: 0.0987
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No