Information card for entry 4503874

Structure parameters

• Formula: C12 H18 Cu N4 O6
• Calculated formula: C12 H18 Cu N4 O6
• SMILES: c1cc(C(=O)[O-])cc[n]1[Cu]([n]1ccc(cc1)C(=O)[O-])([NH3])([OH2])([NH3])[OH2]
• Title of publication: Coordinated NH3-removal-induced hydrogen adsorption of Cu-complex crystals.
• Authors of publication: Kondo, Atsushi; Noguchi, Hiroshi; Kajiro, Hiroshi; Ohba, Tomonori; Kaneko, Katsumi; Kanoh, Hirofumi
• Journal of publication: Langmuir : the ACS journal of surfaces and colloids
• Year of publication: 2008
• Journal volume: 24
• Journal issue: 1
• Pages of publication: 170 - 174
• a: 6.983 ± 0.0016 Å
• b: 18.348 ± 0.004 Å
• c: 11.578 ± 0.003 Å
• α: 90°
• β: 99.868 ± 0.003°
• γ: 90°
• Cell volume: 1461.5 ± 0.6 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 5
• 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: 0.0548
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1274
• Weighted residual factors for all reflections included in the refinement: 0.1344
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No