Information card for entry 7708174

Structure parameters

• Chemical name: PhOPy(afaCy)2CoCl
• Formula: C35.5 H41 Cl2 Co N5 O
• Calculated formula: C35.5 H41 Cl2 Co N5 O
• SMILES: [Co]123(Cl)Oc4c(c5[n]2c(ccc5)C(c2[n]1c(cc2)=CNC1CCCCC1)(c1[n]3c(=CNC2CCCCC2)cc1)C)cccc4.ClCCl
• Title of publication: Synthesis of a series of M(ii) (M = Mn, Fe, Co) chloride complexes with both inter- and intra-ligand hydrogen bonding interactions
• Authors of publication: Leahy, Clare A.; Drummond, Michael J.; Vura-Weis, Josh; Fout, Alison R.
• Journal of publication: Dalton Transactions
• Year of publication: 2021
• a: 12.8543 ± 0.0004 Å
• b: 13.1875 ± 0.0004 Å
• c: 21.8904 ± 0.0007 Å
• α: 93.459 ± 0.001°
• β: 91.024 ± 0.001°
• γ: 106.689 ± 0.001°
• Cell volume: 3545.59 ± 0.19 ų
• Cell temperature: 99.95 K
• Ambient diffraction temperature: 99.95 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: 0.045
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0856
• Weighted residual factors for all reflections included in the refinement: 0.0892
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No