Information card for entry 2233636

Structure parameters

• Chemical name: Bis(μ-3-hydroxybenzoato)-κ^3^<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^1^; κ^3^<i>O</i>^1^:<i>O</i>^1^,<i>O</i>^1'^-bis[(3-hydroxybenzoato- κ^2^<i>O</i>,<i>O</i>')(isonicotinamide-κ<i>N</i>^1^)cadmium] tetrahydrate
• Formula: C52 H52 Cd2 N8 O20
• Calculated formula: C52 H52 Cd2 N8 O20
• SMILES: C1(=[O][Cd]23(O1)([O](C(c1cc(O)ccc1)=[O]2)[Cd]12([n]4ccc(cc4)C(=O)N)([n]4ccc(cc4)C(=O)N)(OC(=[O]1)c1cc(ccc1)O)[O]3C(c1cc(O)ccc1)=[O]2)([n]1ccc(cc1)C(=O)N)[n]1ccc(cc1)C(=O)N)c1cc(O)ccc1.O.O.O.O
• Title of publication: Bis(μ-3-hydroxybenzoato)-κ^3^<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^1^;κ^3^<i>O</i>^1^:<i>O</i>^1^,<i>O</i>^1'^-bis[(3-hydroxybenzoato-κ^2^<i>O</i>,<i>O</i>')(isonicotinamide-κ<i>N</i>^1^)cadmium] tetrahydrate
• Authors of publication: Zaman, Ibrahim Göker; Çaylak Delibaş, Nagihan; Necefoğlu, Hacali; Hökelek, Tuncer
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 2
• Pages of publication: m198 - m199
• a: 9.1131 ± 0.0003 Å
• b: 11.5757 ± 0.0004 Å
• c: 13.681 ± 0.0004 Å
• α: 94.032 ± 0.002°
• β: 97.762 ± 0.002°
• γ: 109.19 ± 0.003°
• Cell volume: 1340.35 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0175
• Residual factor for significantly intense reflections: 0.0169
• Weighted residual factors for significantly intense reflections: 0.043
• Weighted residual factors for all reflections included in the refinement: 0.0433
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes