Information card for entry 4031928

Structure parameters

• Formula: C28 H42 Br2 N4 O
• Calculated formula: C28 H42 Br2 N4 O
• SMILES: C1CN2CC[N+]3(CCCN4CC[N+](C1)([C@@H]2[C@@H]34)Cc1ccc(cc1)C)Cc1ccc(cc1)C.[Br-].O.[Br-]
• Title of publication: Mono- and Bis-Alkylation of Glyoxal-Bridged Tetraazamacrocycles Using Mechanochemistry.
• Authors of publication: Abdulwahaab, Bassim H.; Burke, Benjamin P.; Domarkas, Juozas; Silversides, Jon D.; Prior, Timothy J.; Archibald, Stephen J.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 3
• Pages of publication: 890 - 898
• a: 10.7048 ± 0.0007 Å
• b: 13.9924 ± 0.0008 Å
• c: 18.8717 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2826.7 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 20
• Hermann-Mauguin space group symbol: C 2 2 21
• Hall space group symbol: C 2c 2
• Residual factor for all reflections: 0.0842
• Residual factor for significantly intense reflections: 0.0626
• Weighted residual factors for significantly intense reflections: 0.1441
• Weighted residual factors for all reflections included in the refinement: 0.1532
• Goodness-of-fit parameter for all reflections included in the refinement: 0.914
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No