Information card for entry 7034572

Structure parameters

• Chemical name: 5
• Formula: C54 H72.5 Br5.65 Ca2.5 Cl0.85 N12 Na O21.75
• Calculated formula: C54 H72.5 Br5.65 Ca2.5 Cl0.85 N12 Na O21.75
• 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: 14.4574 ± 0.0008 Å
• b: 15.3803 ± 0.0006 Å
• c: 19.457 ± 0.0011 Å
• α: 103.011 ± 0.004°
• β: 107.177 ± 0.005°
• γ: 99.571 ± 0.004°
• Cell volume: 3899.4 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0983
• Residual factor for significantly intense reflections: 0.0837
• Weighted residual factors for significantly intense reflections: 0.2304
• Weighted residual factors for all reflections included in the refinement: 0.2523
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No