Information card for entry 2238129

Structure parameters

• Chemical name: Di-μ-nicotinamide-κ^2^<i>N</i>^1^:<i>O</i>;κ^2^<i>O</i>:<i>N</i>^1^-bis[aquabis(3-chlorobenzoato-κ^2^<i>O</i>,<i>O</i>')cadmium]
• Formula: C40 H32 Cd2 Cl4 N4 O12
• Calculated formula: C40 H32 Cd2 Cl4 N4 O12
• SMILES: C1(c2cc(ccc2)Cl)=[O][Cd]23([n]4cc(ccc4)C(N)=[O][Cd]45([n]6cc(ccc6)C(N)=[O]3)([O]=C(c3cc(ccc3)Cl)O4)([O]=C(O5)c3cc(ccc3)Cl)[OH2])(O1)([O]=C(O2)c1cc(ccc1)Cl)[OH2]
• Title of publication: Di-μ-nicotinamide-κ^2^<i>N</i>^1^:<i>O</i>;κ^2^<i>O</i>:<i>N</i>^1^-bis[aquabis(3-chlorobenzoato-κ^2^<i>O</i>,<i>O</i>')cadmium]
• Authors of publication: Bozkurt, Nihat; Dilek, Nefise; Çaylak Delibaş, Nagihan; Necefoğlu, Hacali; Hökelek, Tuncer
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 7
• Pages of publication: m389 - m390
• a: 7.5835 ± 0.0002 Å
• b: 12.3652 ± 0.0003 Å
• c: 12.4893 ± 0.0003 Å
• α: 66.878 ± 0.002°
• β: 78.678 ± 0.003°
• γ: 83.222 ± 0.003°
• Cell volume: 1055.01 ± 0.05 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0208
• Residual factor for significantly intense reflections: 0.0198
• Weighted residual factors for significantly intense reflections: 0.0515
• Weighted residual factors for all reflections included in the refinement: 0.0519
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes