Information card for entry 2200526

Structure parameters

• Chemical name: 2,4,6-Tris(1'-phenylthio-1-ferrocenyl)boroxin
• Formula: C48 H39 B3 Fe3 O3 S3
• Calculated formula: C48 H39 B3 Fe3 O3 S3
• SMILES: [Fe]12345678([c]9(B%10OB(OB(O%10)[c]%10%11[Fe]%12%13%14%15%16%17%18([cH]%10[cH]%12[cH]%13[cH]%11%14)[cH]%10[cH]%15[cH]%16[cH]%17[c]%18%10Sc%10ccccc%10)[c]%10%11[cH]%12[Fe]%13%14%15%16%17%18%10([cH]%11[cH]%13[cH]%12%14)[cH]%10[cH]%15[c]%16(Sc%11ccccc%11)[cH]%17[cH]%18%10)[cH]1[cH]2[cH]3[cH]49)[c]1(Sc2ccccc2)[cH]5[cH]6[cH]7[cH]81
• Title of publication: 2,4,6-Tris(1'-phenylthio-1-ferrocenyl)boroxin
• Authors of publication: Hua, Duy H.; McGill, James W.; Robinson, Paul D.; Meyers, Cal Y.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 9
• Pages of publication: m413 - m415
• a: 17.501 ± 0.004 Å
• b: 18.875 ± 0.005 Å
• c: 14.999 ± 0.004 Å
• α: 113.137 ± 0.019°
• β: 101.89 ± 0.02°
• γ: 74.3 ± 0.02°
• Cell volume: 4358 ± 2 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.265
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for all reflections included in the refinement: 0.158
• Goodness-of-fit parameter for all reflections included in the refinement: 0.934
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes