Information card for entry 4108871

Structure parameters

• Formula: C33 H38 Br2 Cu N4 O11
• Calculated formula: C33 H38 Br2 Cu N4 O11
• SMILES: c12cc(cc[n]2[Cu]2(OC1=O)([OH2])([n]1c(cc(cc1)C(=O)[O-])C(=O)O2)[OH2])C(=O)[O-].O=C(C)C.Brc1ccc(CC[NH3+])cc1.C(Cc1ccc(Br)cc1)[NH3+]
• Title of publication: Guest Inclusion and Structural Dynamics in 2-D Hydrogen-Bonded Metal-Organic Frameworks
• Authors of publication: Chun-Long Chen; Alicia M. Beatty
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 17222 - 17223
• a: 20.38 ± 0.004 Å
• b: 6.2728 ± 0.0011 Å
• c: 28.11 ± 0.005 Å
• α: 90°
• β: 94.406 ± 0.003°
• γ: 90°
• Cell volume: 3583 ± 1.1 ų
• Cell temperature: 233 ± 2 K
• Ambient diffraction temperature: 233 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.091
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0903
• Weighted residual factors for all reflections included in the refinement: 0.1165
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No