Information card for entry 7203570

Structure parameters

• Common name: MF142Me8 1,4-bis((3,5-dimethylpyrazol-1-yl)methyl)benzene (Me5-PhCOOH)2
• Chemical name: MF142Me8 1,4-bis[(3,5-dimethylpyrazol-1-yl)methyl]benzene (Me5-PhCOOH)2
• Formula: C42 H54 N4 O4
• Calculated formula: C42 H54 N4 O4
• Title of publication: Improving success rate of hydrogen-bond driven synthesis of co-crystals
• Authors of publication: Christer B. Aakeröy; John Desper; Meg E. Fasulo
• Journal of publication: CrystEngComm
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 8
• Pages of publication: 586
• a: 8.8093 ± 0.0006 Å
• b: 14.7493 ± 0.001 Å
• c: 15.4238 ± 0.0012 Å
• α: 67.222 ± 0.004°
• β: 82.777 ± 0.004°
• γ: 86.232 ± 0.004°
• Cell volume: 1832.8 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1184
• Residual factor for significantly intense reflections: 0.0798
• Weighted residual factors for significantly intense reflections: 0.2154
• Weighted residual factors for all reflections included in the refinement: 0.2413
• Goodness-of-fit parameter for all reflections included in the refinement: 1.231
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No