Information card for entry 4311214

Structure parameters

• Chemical name: [Tb{OCOC6H3(NHCO-t-Bu)2}3(H2O)3]-2(H2O)-THF
• Formula: C55 H87 N6 O18 Tb
• Calculated formula: C55 H77 N6 O18 Tb
• Title of publication: Stabilization of Calcium- and Terbium-Carboxylate Bonds by NH...O Hydrogen Bonds in a Mononuclear Complex: A Functional Model of the Active Site of Calcium-Binding Proteins
• Authors of publication: Akira Onoda; Yusuke Yamada; Yoshiki Nakayama; Kazuyuki Takahashi; Hiroshi Adachi; Taka-aki Okamura; Akira Nakamura; Hitoshi Yamamoto; Norikazu Ueyama; Drahomir Vyprachticky; Yoshi Okamoto
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 4447 - 4455
• a: 18.464 ± 0.002 Å
• b: 13.6955 ± 0.0014 Å
• c: 26.228 ± 0.004 Å
• α: 90°
• β: 109.301 ± 0.004°
• γ: 90°
• Cell volume: 6259.6 ± 1.3 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0989
• Residual factor for significantly intense reflections: 0.0635
• Weighted residual factors for significantly intense reflections: 0.148
• Weighted residual factors for all reflections included in the refinement: 0.158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No