Information card for entry 4311213

Structure parameters

• Chemical name: (NEt4)2[Ca{OCOC6H3(NHCO-t-Bu)2}4]-2(CH3CN)-Et2O
• Formula: C92 H148 Ca N12 O17
• Calculated formula: C92 H148 Ca N12 O17
• 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: 24.67 ± 0.04 Å
• b: 18.26 ± 0.03 Å
• c: 22.58 ± 0.03 Å
• α: 90°
• β: 104.58 ± 0.05°
• γ: 90°
• Cell volume: 9844 ± 3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.1445
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.0762
• Weighted residual factors for all reflections included in the refinement: 0.0831
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No