Information card for entry 4505859

Structure parameters

• Common name: CuBr4 + 2DMANH
• Formula: C28 H38 Br4 Cu N4
• Calculated formula: C28 H38 Br4 Cu N4
• SMILES: [Cu](Br)(Br)([Br-])[Br-].N(c1cccc2cccc([NH+](C)C)c12)(C)C.[NH+](c1cccc2cccc(N(C)C)c12)(C)C
• Title of publication: Demonstrating the Importance of Hydrogen Bonds through the Absence of Hydrogen Bonds
• Authors of publication: Valdés-Martínez, Jesús; Del Rio-Ramirez, Marisa; Hernández-Ortega, Simón; Aakeröy, Christer B.; Helfrich, Brian
• Journal of publication: Crystal Growth & Design
• Year of publication: 2001
• Journal volume: 1
• Journal issue: 6
• Pages of publication: 485
• a: 9.6535 ± 0.0009 Å
• b: 9.7211 ± 0.0011 Å
• c: 19.3952 ± 0.0017 Å
• α: 75.645 ± 0.009°
• β: 77.522 ± 0.006°
• γ: 65.741 ± 0.009°
• Cell volume: 1594.1 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1254
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.0902
• Weighted residual factors for all reflections included in the refinement: 0.1109
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No