Information card for entry 7118745

Structure parameters

• Chemical name: Ti4TBC[8](OC3H7)4(THF)2
• Formula: C140 H216 O23 Ti4
• Calculated formula: C136 H208 O22 Ti4
• SMILES: c12c3cc(cc1Cc1cc(cc4c1O[Ti]1(O2)(OCCC)[O](CCC)[Ti]2([O]1CCC)([O]1CCCC1)(Oc1c(C4)cc(cc1Cc1cc(cc(c1O2)Cc1c2c(cc(c1)C(C)(C)C)Cc1cc(cc4c1O[Ti]1(O2)(OCCC)[O](CCC)[Ti]2(Oc5c(C4)cc(cc5Cc4cc(cc(c4O2)C3)C(C)(C)C)C(C)(C)C)([O]1CCC)([O]1CCCC1)OCCC)C(C)(C)C)C(C)(C)C)C(C)(C)C)OCCC)C(C)(C)C)C(C)(C)C.C1CCCO1.C1CCCO1.C1CCCO1.C1CCCO1
• Title of publication: Flexible macrocycles as versatile supports for catalytically active metal clusters.
• Authors of publication: Ryan, Jason D.; Gagnon, Kevin J.; Teat, Simon J.; McIntosh, Ruaraidh D.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 58
• Pages of publication: 9071 - 9073
• a: 14.496 ± 0.002 Å
• b: 16.122 ± 0.002 Å
• c: 17.367 ± 0.003 Å
• α: 77.94 ± 0.009°
• β: 70.572 ± 0.008°
• γ: 63.959 ± 0.008°
• Cell volume: 3429.6 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.181
• Residual factor for significantly intense reflections: 0.0921
• Weighted residual factors for significantly intense reflections: 0.2162
• Weighted residual factors for all reflections included in the refinement: 0.2501
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No