Information card for entry 2242849

Structure parameters

• Chemical name: (5,7,7,12,12,14-Hexamethyl-1,4,8,11-tetraazacyclotetradecane)nickel(II) dibromide trihydrate
• Formula: C16 H42 Br2 N4 Ni O3
• Calculated formula: C16 H36 Br2 N4 Ni O3
• SMILES: C1[NH]2[Ni]34[NH](CC[NH]3C(C[C@@H]2C)(C)C)C(C[C@H]([NH]4C1)C)(C)C.O.O.O.[Br-].[Br-]
• Title of publication: Crystal structures of two nickel(II) macrocyclic salts: (5,7,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane)nickel(II) bis(perchlorate) monohydrate and (5,7,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane)nickel(II) dibromide trihydrate
• Authors of publication: Corfield, Peter W. R.; Goedken, Virgil L.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 3
• Pages of publication: 332 - 337
• a: 60.3649 ± 0.0018 Å
• b: 19.8364 ± 0.0009 Å
• c: 7.9773 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9552.2 ± 0.6 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0404
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0819
• Weighted residual factors for all reflections included in the refinement: 0.0849
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes