Information card for entry 4072665

Structure parameters

• Formula: C25 H19 Fe N S
• Calculated formula: C25 H19 Fe N S
• SMILES: [cH]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[c]8([cH]7[cH]6[cH]12)C#Cc1ccc2c(c1)Sc1c(cccc1)N2C
• Title of publication: Ferrocene−Phenothiazine Conjugated Molecules: Synthesis, Structural Characterization, Electronic Properties, and DFT-TDDFT Computational Study
• Authors of publication: Zhang, Wen-Wei; Yu, Yong-Guang; Lu, Zhen-Da; Mao, Wei-Li; Li, Yi-Zhi; Meng, Qing-Jin
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 4
• Pages of publication: 865
• a: 9.6412 ± 0.0008 Å
• b: 9.6605 ± 0.0008 Å
• c: 11.047 ± 0.001 Å
• α: 95.998 ± 0.001°
• β: 108.821 ± 0.001°
• γ: 91.092 ± 0.001°
• Cell volume: 967.04 ± 0.14 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0325
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0891
• Weighted residual factors for all reflections included in the refinement: 0.0908
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No