Information card for entry 7016792

Structure parameters

• Formula: C40 H40 Cl2 F6 Fe2 O4 S2
• Calculated formula: C40 H40 Cl2 F6 Fe2 O4 S2
• SMILES: [Fe]1234(c5sc(c(C6=C(C(F)(F)C(F)(F)C6(F)F)c6c(sc([Fe]789%10([c]%11([c]%10([c]9([c]8([c]7%11C)C)C)C)C)(C#[O])C#[O])c6)C)c5)C)([c]5([c]1([c]2([c]3([c]45C)C)C)C)C)(C#[O])C#[O].ClCCl
• Title of publication: Photo- and electro-chromic organometallics with dithienylethene (DTE) linker, L(2)CpM-DTE-MCpL(2): Dually stimuli-responsive molecular switch.
• Authors of publication: Motoyama, Keiko; Li, Huifang; Koike, Takashi; Hatakeyama, Makoto; Yokojima, Satoshi; Nakamura, Shinichiro; Akita, Munetaka
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 40
• Pages of publication: 10643 - 10657
• a: 9.1297 ± 0.0012 Å
• b: 13.572 ± 0.003 Å
• c: 18.309 ± 0.004 Å
• α: 101.002 ± 0.005°
• β: 103.323 ± 0.011°
• γ: 98.326 ± 0.012°
• Cell volume: 2124.3 ± 0.7 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0877
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.1537
• Weighted residual factors for all reflections included in the refinement: 0.1688
• Goodness-of-fit parameter for all reflections included in the refinement: 0.942
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No