Information card for entry 7040903

Structure parameters

• Chemical name: (PNNNP)CoBr2
• Formula: C23 H47 Br2 Co N3 O P2
• Calculated formula: C22 H44 Br2 Co N3 O0.5 P2
• SMILES: Br[Co]12[P](Nc3[n]2c(N[P]1(C(C)(C)C)C(C)(C)C)ccc3)(C(C)(C)C)C(C)(C)C.[Br-].OCC
• 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: 22.5471 ± 0.0016 Å
• b: 7.79 ± 0.0006 Å
• c: 34.827 ± 0.002 Å
• α: 90°
• β: 102.912 ± 0.004°
• γ: 90°
• Cell volume: 5962.4 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.041
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0684
• Weighted residual factors for all reflections included in the refinement: 0.0718
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No