Information card for entry 7034569

Structure parameters

• Chemical name: 2
• Formula: C58 H80.4 Br4 Ca2 N8 O23.97
• Calculated formula: C58 H80.4 Br4 Ca2 N8 O23.97
• 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: 14.1675 ± 0.0007 Å
• b: 16.5118 ± 0.0009 Å
• c: 17.3328 ± 0.0008 Å
• α: 94.247 ± 0.004°
• β: 109.921 ± 0.004°
• γ: 110.838 ± 0.005°
• Cell volume: 3473.6 ± 0.4 ų
• Cell temperature: 150 ± 2 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: 0.0816
• Residual factor for significantly intense reflections: 0.0652
• Weighted residual factors for significantly intense reflections: 0.192
• Weighted residual factors for all reflections included in the refinement: 0.2107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No