Information card for entry 7034571

Structure parameters

• Chemical name: 4
• Formula: C13 H13 Br0.5 Ca0.5 N2 O3
• Calculated formula: C13 H13 Br0.5 Ca0.5 N2 O3
• Title of publication: Photoluminescent calcium azolium carboxylates with diversified calcium coordination geometry and thermal stability.
• Authors of publication: Suresh, Paladugu; Naga Babu, Chatla; Sampath, Natarajan; Prabusankar, Ganesan
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 16
• Pages of publication: 7338 - 7346
• a: 4.6746 ± 0.0012 Å
• b: 11.632 ± 0.003 Å
• c: 13.537 ± 0.003 Å
• α: 76.891 ± 0.018°
• β: 84.108 ± 0.019°
• γ: 85.173 ± 0.019°
• Cell volume: 711.7 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0954
• Residual factor for significantly intense reflections: 0.0787
• Weighted residual factors for significantly intense reflections: 0.1897
• Weighted residual factors for all reflections included in the refinement: 0.2054
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No