Information card for entry 2237387

Structure parameters

• Chemical name: Bis(4,4''-difluoro-1,1':3',1''-terphenyl-2'-carboxylato- κ<i>O</i>)tetrakis(methanol-κ<i>O</i>)calcium methanol tetrasolvate
• Formula: C46 H54 Ca F4 O12
• Calculated formula: C46 H54 Ca F4 O12
• SMILES: C(=O)(c1c(c2ccc(F)cc2)cccc1c1ccc(F)cc1)O[Ca]([OH]C)([OH]C)([OH]C)([OH]C)OC(=O)c1c(cccc1c1ccc(F)cc1)c1ccc(F)cc1.OC.OC.OC.OC
• Title of publication: Bis(4,4''-difluoro-1,1':3',1''-terphenyl-2'-carboxylato-κ<i>O</i>)tetrakis(methanol-κ<i>O</i>)calcium methanol tetrasolvate
• Authors of publication: Kim, Namseok; Noh, Heeso; Yoon, Sungho; Park, Chan Ryang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 2
• Pages of publication: m122 - m123
• a: 15.4611 ± 0.0019 Å
• b: 14.2436 ± 0.0018 Å
• c: 20.886 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4599.6 ± 1 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.164
• Residual factor for significantly intense reflections: 0.0636
• Weighted residual factors for significantly intense reflections: 0.1245
• Weighted residual factors for all reflections included in the refinement: 0.1645
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes