Information card for entry 7034568

Structure parameters

• Chemical name: 1
• Formula: C21 H34 Br2 Ca N4 O9
• Calculated formula: C21 H34 Br2 Ca N4 O9
• 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: 8.245 ± 0.0006 Å
• b: 11.6571 ± 0.0009 Å
• c: 15.3212 ± 0.0013 Å
• α: 100.778 ± 0.007°
• β: 99.668 ± 0.007°
• γ: 91.324 ± 0.006°
• Cell volume: 1423.8 ± 0.2 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: 0.0647
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1229
• Weighted residual factors for all reflections included in the refinement: 0.1345
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No