Information card for entry 7209994

Structure parameters

• Formula: C8 H10 Ba N2 O7
• Calculated formula: C8 H10 Ba N2 O7
• SMILES: C(=O)(CN1CC(=O)N(CC(=O)[O-])CC1=O)[O-].[Ba+2].O
• Title of publication: The effect of earth metal ion on the property of peptide-based metal‒organic frameworks
• Authors of publication: Chen, Wu-lin; Chen, Wen-Xian; Zhuang, Gui-lin; Zheng, Jun; Tan, Li; Zhong, Xing; Wang, Jian-guo
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 27
• Pages of publication: 5545
• a: 4.6423 ± 0.0002 Å
• b: 13.5308 ± 0.0006 Å
• c: 17.7254 ± 0.0009 Å
• α: 90°
• β: 93.474 ± 0.004°
• γ: 90°
• Cell volume: 1111.36 ± 0.09 ų
• Cell temperature: 301 ± 2 K
• Ambient diffraction temperature: 301 ± 2 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: 0.0151
• Residual factor for significantly intense reflections: 0.015
• Weighted residual factors for significantly intense reflections: 0.0352
• Weighted residual factors for all reflections included in the refinement: 0.0353
• Goodness-of-fit parameter for all reflections included in the refinement: 1.2
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No