Information card for entry 7203569

Structure parameters

• Common name: MF142Me8 1,4-bis((3,5-dimethylpyrazol-1-yl)methyl)benzene, (2,6-Cl2PhCOOH)2
• Chemical name: MF142Me8 1,4-bis[(3,5-dimethylpyrazol-1-yl)methyl]benzene, (2,6-Cl2PhCOOH)2
• Formula: C32 H30 Cl4 N4 O4
• Calculated formula: C32 H30 Cl4 N4 O4
• SMILES: c1(ccc(cc1)Cn1c(cc(C)n1)C)Cn1c(C)cc(n1)C.c1(c(Cl)cccc1Cl)C(=O)O.c1(c(cccc1Cl)Cl)C(=O)O
• 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: 7.5783 ± 0.0008 Å
• b: 7.901 ± 0.0009 Å
• c: 14.1442 ± 0.0013 Å
• α: 103.784 ± 0.007°
• β: 101.429 ± 0.007°
• γ: 90.509 ± 0.006°
• Cell volume: 804.8 ± 0.15 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0804
• Residual factor for significantly intense reflections: 0.0666
• Weighted residual factors for significantly intense reflections: 0.1956
• Weighted residual factors for all reflections included in the refinement: 0.206
• Goodness-of-fit parameter for all reflections included in the refinement: 1.357
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No