Information card for entry 7220402

Structure parameters

• Common name: 1
• Formula: C16 H40 Cl3 Cr N4 O2 S2
• Calculated formula: C16 H40 Cl3 Cr N4 O2 S2
• SMILES: [Cr]12(Cl)([NH2][C@H]3[C@H]([NH2]1)CCCC3)([NH2][C@H]1[C@H]([NH2]2)CCCC1)[O]=S(C)C.[Cl-].[Cl-].S(=O)(C)C
• Title of publication: Interplay of ligand chirality and metal configuration in mononuclear complexes and in a coordination polymer of Cr(iii)
• Authors of publication: Wang, Ai; Merkens, Carina; Englert, Ulli
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 23
• Pages of publication: 4293
• a: 11.9663 ± 0.0017 Å
• b: 9.6417 ± 0.0014 Å
• c: 23.758 ± 0.003 Å
• α: 90°
• β: 99.533 ± 0.002°
• γ: 90°
• Cell volume: 2703.2 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.047
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0887
• Weighted residual factors for all reflections included in the refinement: 0.0921
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No