Information card for entry 7718204

Structure parameters

• Formula: C50 H37 Fe2 N S
• Calculated formula: C50 H37 Fe2 N S
• SMILES: [Fe]12345678([cH]9[cH]4[cH]3[cH]2[c]19c1ccc(cc1)c1cc2Sc3c(N(c2cc1)c1ccccc1)ccc(c3)c1ccc([c]23[Fe]49%10%11%12%13%14([cH]2[cH]4[cH]9[cH]3%10)[cH]2[cH]%11[cH]%12[cH]%13[cH]%142)cc1)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: Design, synthesis, and redox properties of donor-π-donor ferrocenyl functionalized phenothiazine derivatives.
• Authors of publication: Gupta, Deeksha; Tiwari, Nikhil Ji; Singh, Prabal Pratap; Misra, Rajneesh
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2025
• Journal volume: 54
• Journal issue: 14
• Pages of publication: 5906 - 5920
• a: 21.8411 ± 0.0005 Å
• b: 10.6895 ± 0.0003 Å
• c: 16.3082 ± 0.0003 Å
• α: 90°
• β: 91.229 ± 0.002°
• γ: 90°
• Cell volume: 3806.61 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0564
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0988
• Weighted residual factors for all reflections included in the refinement: 0.1047
• Goodness-of-fit parameter for all reflections included in the refinement: 1.15
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No