Information card for entry 7040904

Structure parameters

• Chemical name: (PONOP)CoBr2
• Formula: C21 H39 Br2 Co N O2 P2
• Calculated formula: C21 H39 Br2 Co N O2 P2
• SMILES: Br[Co]12(Br)[P](Oc3[n]2c(O[P]1(C(C)(C)C)C(C)(C)C)ccc3)(C(C)(C)C)C(C)(C)C
• Title of publication: Spin-state diversity in a series of Co(ii) PNP pincer bromide complexes.
• Authors of publication: Shaffer, David W.; Bhowmick, Indrani; Rheingold, Arnold L.; Tsay, Charlene; Livesay, Brooke N.; Shores, Matthew P.; Yang, Jenny Y.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 44
• Pages of publication: 17910 - 17917
• a: 10.801 ± 0.0013 Å
• b: 15.6582 ± 0.0019 Å
• c: 16.004 ± 0.0017 Å
• α: 98.515 ± 0.003°
• β: 97.341 ± 0.003°
• γ: 98.331 ± 0.003°
• Cell volume: 2617.6 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0446
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.0613
• Weighted residual factors for all reflections included in the refinement: 0.066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No