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Information card for entry 7044557
Preview
Coordinates | 7044557.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C104 H164 O44 Ti10 |
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Calculated formula | C104 H164 O44 Ti10 |
SMILES | C(C)(O[Ti]1234[O]5[Ti]67(O[Ti]895(OC(C)C)[O]5C(=[O]6)c6c(cccc6)O[Ti]5([O]9C(C)C)([O]=C(O8)c5ccc(C6=[O][Ti]89([O]%10C(c%11c(O8)cccc%11)=[O][Ti]8%11%12([O]([Ti]%10([O]%12C(C)C)(O6)([O]9C(C)C)OC(C)C)[Ti]69(O8)([O]8C(=[O]%11)c%10c(cccc%10)O[Ti]8([O]9C(C)C)([O]=C(O6)c6ccc(C(=[O][Ti]8([O]1C(c1c(O8)cccc1)=[O]7)(OC(C)C)([O]4C(C)C)OC(C)C)O3)cc6)(OC(C)C)OC(C)C)OC(C)C)OC(C)C)(OC(C)C)OC(C)C)cc5)(OC(C)C)OC(C)C)([O]2C(C)C)OC(C)C)C |
Title of publication | Construction of molecular rectangles with titanium‒oxo clusters and rigid aromatic carboxylate ligands |
Authors of publication | Ding, Qing-Rong; Liu, Jin-Xiu; Narayanam, Nagaraju; Zhang, Lei; Zhang, Jian |
Journal of publication | Dalton Trans. |
Year of publication | 2017 |
a | 17.2643 ± 0.0004 Å |
b | 18.9646 ± 0.0004 Å |
c | 19.8713 ± 0.0004 Å |
α | 90° |
β | 99.975 ± 0.002° |
γ | 90° |
Cell volume | 6407.7 ± 0.2 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 4 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0856 |
Residual factor for significantly intense reflections | 0.0737 |
Weighted residual factors for significantly intense reflections | 0.2034 |
Weighted residual factors for all reflections included in the refinement | 0.2181 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/7044557.html
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