Information card for entry 7104289

Structure parameters

• Common name: 1,1-Ferrocene-bis(2-(1,1,3-trimethyl-1H-benzo(e)indol-2(3H)- ylidene)ethanone)
• Formula: C46 H46 Fe N2 O3
• Calculated formula: C46 H46 Fe N2 O3
• SMILES: [Fe]12345678([cH]9[cH]1[cH]2[cH]3[c]49C(=O)/C=C\1N(c2c(C1(C)C)c1c(cc2)cccc1)C)[cH]1[cH]5[cH]6[cH]7[c]81C(=O)/C=C1/N(c2c(C1(C)C)c1c(cc2)cccc1)C.OCC
• Title of publication: A dual-ion-switched molecular brake based on ferrocene.
• Authors of publication: Zhang, Dong; Zhang, Qiong; Su, Jianhua; Tian, He
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2009
• Journal volume: 34
• Journal issue: 13
• Pages of publication: 1700 - 1702
• a: 9.4657 ± 0.0008 Å
• b: 19.992 ± 0.0018 Å
• c: 20.7193 ± 0.0018 Å
• α: 90°
• β: 102.495 ± 0.002°
• γ: 90°
• Cell volume: 3828 ± 0.6 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0927
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.1369
• Weighted residual factors for all reflections included in the refinement: 0.1516
• Goodness-of-fit parameter for all reflections included in the refinement: 0.928
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No