Information card for entry 2236358

Structure parameters

• Chemical name: Dibromido(2,9-dimethyl-1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')cobalt(II) acetonitrile monosolvate
• Formula: C16 H15 Br2 Co N3
• Calculated formula: C16 H15 Br2 Co N3
• SMILES: [Co]1(Br)(Br)[n]2c(C)ccc3ccc4ccc(C)[n]1c4c23.C(#N)C
• Title of publication: Dibromido(2,9-dimethyl-1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')cobalt(II) acetonitrile monosolvate
• Authors of publication: Shirvan, Sadif A.; Aghajeri, Manouchehr; Haydari Dezfuli, Sara; Khazali, Fereydoon; Borsalani, Ali
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 11
• Pages of publication: m1407
• a: 7.638 ± 0.0005 Å
• b: 12.7943 ± 0.0006 Å
• c: 17.9545 ± 0.0011 Å
• α: 90°
• β: 101.128 ± 0.005°
• γ: 90°
• Cell volume: 1721.58 ± 0.18 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.1072
• Residual factor for significantly intense reflections: 0.0746
• Weighted residual factors for significantly intense reflections: 0.177
• Weighted residual factors for all reflections included in the refinement: 0.1944
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes