Information card for entry 7007516

Structure parameters

• Formula: C47 H42 Br2 Fe2 O5 P2 S2
• Calculated formula: C47 H42 Br2 Fe2 O5 P2 S2
• SMILES: [Fe]12([Fe]3([S]1CCC[S]23)(C#[O])(C#[O])[P](c1ccccc1)(c1ccccc1)c1ccc(cc1)Br)(C#[O])(C#[O])[P](c1ccccc1)(c1ccccc1)c1ccc(cc1)Br.C1CCCO1
• Title of publication: Bio-inspired, side-on attachment of a ruthenium photosensitizer to an iron hydrogenase active site model.
• Authors of publication: Ekström, Jesper; Abrahamsson, Maria; Olson, Carol; Bergquist, Jonas; Kaynak, Filiz B.; Eriksson, Lars; Sun, Licheng; Becker, Hans-Christian; Akermark, Björn; Hammarström, Leif; Ott, Sascha
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2006
• Journal issue: 38
• Pages of publication: 4599 - 4606
• a: 9.3219 ± 0.0009 Å
• b: 22.8707 ± 0.0016 Å
• c: 22.4947 ± 0.0017 Å
• α: 90°
• β: 96.75 ± 0.007°
• γ: 90°
• Cell volume: 4762.6 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.3178
• Residual factor for significantly intense reflections: 0.0678
• Weighted residual factors for significantly intense reflections: 0.1624
• Weighted residual factors for all reflections included in the refinement: 0.2224
• Goodness-of-fit parameter for all reflections included in the refinement: 0.745
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No