Information card for entry 2200705

Structure parameters

• Formula: C17 H19 Ca N O6
• Calculated formula: C17 H19 Ca N O6
• SMILES: [Ca]123([O]=C(O1)c1ccccc1)([O]=CN(C)C)([OH2])[O]=C(c4ccccc4)[O]2[Ca]12([O]=C([O]1)c1ccccc1)([O]=CN(C)C)([OH2])[O]3C(c1ccccc1)=[O]2
• Title of publication: <i>catena</i>-Poly[[aqua(benzoato)(<i>N</i>,<i>N</i>'-dimethylformamide)calcium(II)]-μ-benzoato]
• Authors of publication: Yano, Shigenobu; Numata, Momoko; Kato, Masako; Motoo, Shiro; Nishimura, Toshio
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 10
• Pages of publication: m488 - m490
• a: 10.8346 ± 0.0006 Å
• b: 6.7519 ± 0.0003 Å
• c: 24.363 ± 0.001 Å
• α: 90°
• β: 101.781 ± 0.002°
• γ: 90°
• Cell volume: 1744.71 ± 0.14 ų
• Cell temperature: 143.2 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 significantly intense reflections: 0.0445
• Weighted residual factors for all reflections included in the refinement: 0.0487
• Goodness-of-fit parameter for all reflections included in the refinement: 0.944
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes