Information card for entry 4131228

Structure parameters

• Formula: C28 H24 F3 Mn N4 O8 S2
• Calculated formula: C28 H24 F3 Mn N4 O8 S2
• SMILES: [Mn]12([n]3ccccc3C[N]1(S(=O)(=O)c1cccc3c(N(C)C)cccc13)Cc1[n]2cccc1)(C#[O])(C#[O])C#[O].S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Co-Registered Molecular Logic Gate with a CO-Releasing Molecule Triggered by Light and Peroxide.
• Authors of publication: G, Upendar Reddy; Axthelm, Jörg; Hoffmann, Patrick; Taye, Nandaraj; Gläser, Steve; Görls, Helmar; Hopkins, Samantha L.; Plass, Winfried; Neugebauer, Ute; Bonnet, Sylvestre; Schiller, Alexander
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 14
• Pages of publication: 4991 - 4994
• a: 8.4555 ± 0.0003 Å
• b: 12.6145 ± 0.0004 Å
• c: 14.6274 ± 0.0005 Å
• α: 105.622 ± 0.002°
• β: 90.044 ± 0.002°
• γ: 100.517 ± 0.002°
• Cell volume: 1475.26 ± 0.09 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 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: 0.0798
• Residual factor for significantly intense reflections: 0.064
• Weighted residual factors for significantly intense reflections: 0.1207
• Weighted residual factors for all reflections included in the refinement: 0.13
• Goodness-of-fit parameter for all reflections included in the refinement: 1.145
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No