Information card for entry 7204549

Structure parameters

• Formula: C13 H32 Br2 Cu N8 O3
• Calculated formula: C13 H32 Br2 Cu N8 O3
• SMILES: [Cu]12([NH]=C(NC(=[NH]1)NCC)OCC)[NH]=C(NC(=[NH]2)OCC)NCC.[Br-].[Br-].OC
• Title of publication: Complementarity of halide-mediated hydrogen-bonding and alkyl substitution in the construction of two-dimensional rhombic (4,4) grids using bis(N-alkylamidino-O-alkylurea)copper(ii) halides
• Authors of publication: Suksangpanya, Unchulee; Blake, Alexander J.; Hubberstey, Peter; Parker, David J.; Teat, Simon J.; Wilson, Claire
• Journal of publication: CrystEngComm
• Year of publication: 2003
• Journal volume: 5
• Journal issue: 3
• Pages of publication: 10
• a: 7.6304 ± 0.001 Å
• b: 12.062 ± 0.002 Å
• c: 12.964 ± 0.002 Å
• α: 71.233 ± 0.002°
• β: 78.914 ± 0.002°
• γ: 80.827 ± 0.002°
• Cell volume: 1102.5 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0492
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0717
• Weighted residual factors for all reflections included in the refinement: 0.0751
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No