Information card for entry 2236484

Structure parameters

• Chemical name: Bis(2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')(3-methylbenzoato- κ^2^<i>O</i>,<i>O</i>')zinc 3-methylbenzoate‒3-methylbenzoic acid‒water (1/1/2)
• Formula: C44 H42 N4 O8 Zn
• Calculated formula: C44 H42 N4 O8 Zn
• SMILES: [Zn]123([O]=C(O1)c1cccc(c1)C)([n]1ccccc1c1[n]2cccc1)[n]1ccccc1c1[n]3cccc1.O=C(O)c1cccc(c1)C.[O-]C(=O)c1cccc(c1)C.O.O
• Title of publication: Bis(2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')(3-methylbenzoato-κ^2^<i>O</i>,<i>O</i>')zinc 3-methylbenzoate‒3-methylbenzoic acid‒water (1/1/2)
• Authors of publication: Ye, Qiu-qi; Qi, Jin-li; Lin, Jian-li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 9
• Pages of publication: m1156 - m1157
• a: 12.69 ± 0.003 Å
• b: 13.632 ± 0.003 Å
• c: 14.493 ± 0.003 Å
• α: 96.87 ± 0.03°
• β: 115.47 ± 0.03°
• γ: 110.96 ± 0.03°
• Cell volume: 1999.4 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0858
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.0946
• Weighted residual factors for all reflections included in the refinement: 0.1468
• Goodness-of-fit parameter for all reflections included in the refinement: 1.137
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes