Information card for entry 2219643

Structure parameters

• Chemical name: Bis(ethanolato-κO)(5,10,15,20-tetraphenylcalix[4]pyrrole)manganese(III) hexafluorophosphate
• Formula: C48 H38 F6 Mn N4 O2 P
• Calculated formula: C48 H38 F6 Mn N4 O2 P
• SMILES: c1cc2n3[Mn]45([n]6c(C(=c7ccc(=C(c8ccc(=C2c2ccccc2)[n]48)c2ccccc2)n57)c2ccccc2)ccc6=C(c13)c1ccccc1)(OCC)OCC.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Bis(ethanolato-κ<i>O</i>)(5,10,15,20-tetraphenylcalix[4]pyrrole)manganese(III) hexafluorophosphate
• Authors of publication: Wang, Suwen; Li, Zhongfang; Wang, Xutao; Yu, Xianjin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 10
• Pages of publication: m1232
• a: 10.7487 ± 0.0008 Å
• b: 16.8682 ± 0.0014 Å
• c: 11.9913 ± 0.0019 Å
• α: 90°
• β: 109.412 ± 0.009°
• γ: 90°
• Cell volume: 2050.6 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.098
• Residual factor for significantly intense reflections: 0.0631
• Weighted residual factors for significantly intense reflections: 0.1706
• Weighted residual factors for all reflections included in the refinement: 0.214
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes