Information card for entry 7112581

Structure parameters

• Formula: C30 H31 Cr F3 O5
• Calculated formula: C30 H31 Cr F3 O5
• SMILES: [Cr]12345(C#[O])(C#[O])(C#[O])[c]6([cH]5[c]54[c]43[c]2([cH]16)[C@](OCc1cc(C(F)(F)F)ccc1)(CC[C@H]4CC[C@H]5CC(=C)C)C)OC.[Cr]12345(C#[O])(C#[O])(C#[O])[c]6([cH]5[c]54[c]43[c]2([cH]16)[C@@](OCc1cc(C(F)(F)F)ccc1)(CC[C@@H]4CC[C@@H]5CC(=C)C)C)OC
• Title of publication: Hydrophenalene‒Cr(CO)3 complexes as anti-inflammatory agents based on specific inhibition of NOD2 signalling: a SAR study
• Authors of publication: Saiai, Aroonchai; Bielig, Harald; Velder, Janna; Neudörfl, Jörg-Martin; Menning, Maureen; Kufer, Thomas A.; Schmalz, Hans-Günther
• Journal of publication: MedChemComm
• Year of publication: 2012
• Journal volume: 3
• Journal issue: 11
• Pages of publication: 1377
• a: 32.4358 ± 0.0019 Å
• b: 34.6 ± 0.002 Å
• c: 9.8268 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11028.4 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0545
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0781
• Weighted residual factors for all reflections included in the refinement: 0.0836
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No