Information card for entry 4347231

Structure parameters

• Formula: C22 H14 Cu2 N6 O8
• Calculated formula: C22 H14 Cu2 N6 O8
• Title of publication: Paddle Wheel Based Triazolyl Isophthalate MOFs: Impact of Linker Modification on Crystal Structure and Gas Sorption Properties.
• Authors of publication: Kobalz, Merten; Lincke, Jörg; Kobalz, Karolin; Erhart, Oliver; Bergmann, Jens; Lässig, Daniel; Lange, Marcus; Möllmer, Jens; Gläser, Roger; Staudt, Reiner; Krautscheid, Harald
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 6
• Pages of publication: 3030 - 3039
• a: 10.8587 ± 0.0012 Å
• b: 12.7859 ± 0.0016 Å
• c: 14.0255 ± 0.0016 Å
• α: 90°
• β: 110.508 ± 0.008°
• γ: 90°
• Cell volume: 1823.9 ± 0.4 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• 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: 0.0713
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.1538
• Weighted residual factors for all reflections included in the refinement: 0.1597
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No