Information card for entry 7229778

Structure parameters

• Formula: C20 H22 Br2 Co N2 O4
• Calculated formula: C20 H22 Br2 Co N2 O4
• SMILES: c1c(ccc[n]1[Co]12([O]=C(C)C=C(O1)C)([n]1cc(ccc1)Br)[O]=C(C)C=C(O2)C)Br
• Title of publication: Testing the limits of halogen bonding in coordination chemistry
• Authors of publication: Borovina, Mladen; Kodrin, Ivan; Đaković, Marijana
• Journal of publication: CrystEngComm
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 5
• Pages of publication: 539
• a: 6.4978 ± 0.0005 Å
• b: 8.85 ± 0.0007 Å
• c: 10.396 ± 0.0005 Å
• α: 100.254 ± 0.005°
• β: 101.706 ± 0.005°
• γ: 99.895 ± 0.007°
• Cell volume: 562.47 ± 0.07 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 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: 0.0468
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0794
• Weighted residual factors for all reflections included in the refinement: 0.0851
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No