Information card for entry 7204550

Structure parameters

• Formula: C10 H28 Br2 Cu N8 O4
• Calculated formula: C10 H28 Br2 Cu N8 O4
• SMILES: [Br-].[Cu]12([NH]=C(NC(=[NH]2)NC)OC)[NH]=C(NC(=[NH]1)NC)OC.CO.[Br-].CO
• 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: 5.223 ± 0.001 Å
• b: 16.539 ± 0.004 Å
• c: 11.802 ± 0.003 Å
• α: 90°
• β: 102.806 ± 0.005°
• γ: 90°
• Cell volume: 994.1 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0858
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.0914
• Weighted residual factors for all reflections included in the refinement: 0.0967
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation wavelength: 0.6942 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No