Information card for entry 7034573

Structure parameters

• Chemical name: 6
• Formula: C78 H88 Br6 Ca2.5 N12 O20
• Calculated formula: C78 H88 Br6 Ca2.5 N12 O20
• 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: 14.3416 ± 0.0007 Å
• b: 20.7798 ± 0.0008 Å
• c: 21.1629 ± 0.0008 Å
• α: 89.717 ± 0.003°
• β: 74.471 ± 0.004°
• γ: 75.245 ± 0.004°
• Cell volume: 5862.7 ± 0.5 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: 0.1194
• Residual factor for significantly intense reflections: 0.0995
• Weighted residual factors for significantly intense reflections: 0.2967
• Weighted residual factors for all reflections included in the refinement: 0.3199
• Goodness-of-fit parameter for all reflections included in the refinement: 1.151
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No