Information card for entry 7226698

Structure parameters

• Formula: C13 H10 Br2 Ca N O6
• Calculated formula: C13 H10 Br2 Ca N O6
• Title of publication: Four calcium(ii) coordination polymers based on 2,5-dibromoterephthalic acid and different N-donor organic species: syntheses, structures, topologies, and luminescence properties
• Authors of publication: Sun, Yuexin; Sun, Yayong; Zheng, Hao; Wang, Hongli; Han, Yi; Yang, Yu; Wang, Lei
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 44
• Pages of publication: 8664
• a: 7.7834 ± 0.0004 Å
• b: 10.1301 ± 0.0005 Å
• c: 10.3277 ± 0.0008 Å
• α: 103.873 ± 0.005°
• β: 91.797 ± 0.005°
• γ: 90.935 ± 0.004°
• Cell volume: 789.92 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0479
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0679
• Weighted residual factors for all reflections included in the refinement: 0.0736
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No