Information card for entry 7016790

Structure parameters

• Formula: C29 H18 F6 Fe2 O4 S2
• Calculated formula: C29 H18 F6 Fe2 O4 S2
• SMILES: C12=C3[C@@](C)([C@@]4(C(=C1C(C(C2(F)F)(F)F)(F)F)C=C(S4)[Fe]1245([cH]6[cH]1[cH]2[cH]4[cH]56)(C#[O])C#[O])C)SC(=C3)[Fe]1234([cH]5[cH]1[cH]2[cH]3[cH]45)(C#[O])C#[O].C12=C3[C@](C)([C@]4(C(=C1C(C(C2(F)F)(F)F)(F)F)C=C(S4)[Fe]1245([cH]6[cH]1[cH]2[cH]4[cH]56)(C#[O])C#[O])C)SC(=C3)[Fe]1234([cH]5[cH]1[cH]2[cH]3[cH]45)(C#[O])C#[O]
• 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: 10.8074 ± 0.0018 Å
• b: 11.2063 ± 0.0019 Å
• c: 12.978 ± 0.002 Å
• α: 97.203 ± 0.008°
• β: 98.033 ± 0.009°
• γ: 114.204 ± 0.006°
• Cell volume: 1390.2 ± 0.4 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 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: 0.0764
• Residual factor for significantly intense reflections: 0.06
• Weighted residual factors for significantly intense reflections: 0.1711
• Weighted residual factors for all reflections included in the refinement: 0.1801
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No