Information card for entry 4111667

Structure parameters

• Formula: C59 H63 N5 O17 Zn4
• Calculated formula: C48 H24 N5 O13 Zn4
• Title of publication: Multifunctionality and Crystal Dynamics of a Highly Stable, Porous Metal-Organic Framework [Zn4O(NTB)2]
• Authors of publication: Eun Young Lee; Seung Yeon Jang; Myunghyun Paik Suh
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 6374 - 6381
• a: 22.541 ± 0.005 Å
• b: 22.541 ± 0.005 Å
• c: 22.541 ± 0.005 Å
• α: 90 ± 0.005°
• β: 90 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 11453 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 206
• Hermann-Mauguin space group symbol: I a -3
• Hall space group symbol: -I 2b 2c 3
• Residual factor for all reflections: 0.1605
• Residual factor for significantly intense reflections: 0.0978
• Weighted residual factors for significantly intense reflections: 0.2775
• Weighted residual factors for all reflections included in the refinement: 0.3103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Suboptimal structure of: 4111646
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No