Information card for entry 2231913

Structure parameters

• Common name: 4,4'-Difluorobenzhydryl piperazinium picrate
• Chemical name: 4-[bis(4-fluorophenyl)methyl]piperazin-1-ium 2,4,6-trinitrophenolate
• Formula: C23 H21 F2 N5 O7
• Calculated formula: C23 H21 F2 N5 O7
• SMILES: Fc1ccc(C(N2CC[NH2+]CC2)c2ccc(F)cc2)cc1.[O-]c1c(cc(N(=O)=O)cc1N(=O)=O)N(=O)=O
• Title of publication: 4-[Bis(4-fluorophenyl)methyl]piperazin-1-ium picrate
• Authors of publication: Betz, Richard; Gerber, Thomas; Hosten, Eric; Dayananda, Alaloor S.; Yathirajan, Hemmige S.; Narayana, Badiadka
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 10
• Pages of publication: o2587 - o2588
• a: 8.9425 ± 0.0002 Å
• b: 11.8286 ± 0.0002 Å
• c: 23.0922 ± 0.0004 Å
• α: 90°
• β: 105.72 ± 0.001°
• γ: 90°
• Cell volume: 2351.27 ± 0.08 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• 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: 0.0454
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.1044
• Weighted residual factors for all reflections included in the refinement: 0.1107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes