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Information card for entry 4103670
Preview
| Coordinates | 4103670.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C312 H336 Mo24 N40 O124 |
|---|---|
| Calculated formula | C312 H336 Mo24 N40 O124 |
| SMILES | C12c3cccc(c3)C3=[O][Mo]456(OC7=[O][Mo]84(O3)([O]=C(c3cccc(C4=[O][Mo]9%10%11([O]=C%12c%13cccc(C%14=[O][Mo]%15%16([O]=1)([Mo]1(O2)([O]=C(c2cccc(C%17=[O][Mo]%18%19%20([O]=C%21c%22cccc(C%23=[O][Mo]%24%25%26([O]=C%27c%28cccc(C%29=[O][Mo]%30%31%32([Mo]%33%34([O]=C(c%35cccc(C%36=[O][Mo]%37%38%39([O]=C(O[Mo]%40%37(O%36)[O]=C(c%36cccc(C%37=[O][Mo]%41%42%43([O]=C%44c%45cccc(C%46=[O][Mo]%47%48%49([Mo]%50([O]=C(c%51cccc(C(O%19)=[O][Mo]%20(O%21)(O%17)[O]=C(O%18)c%17cccc(C%18=[O][Mo]%19%20%21([O]=C(c%52cccc(c%52)C(O%24)=[O][Mo]%26(O%27)(O%23)([O]=C(c%23cccc(c%23)C(O%10)=[O][Mo]%11(O%12)([O]=C(c%10cccc(c%10)C(=[O]%31)O%33)O9)O4)O%25)=O)O[Mo]4%20([O]=C(c9cccc(C%10=[O][Mo]%11%12%20([O]=C(c%23cccc(C(=[O]%32)O%34)c%23)O[Mo]%11(O%10)([O]=C(c%10cccc(C(=[O]%39)O%40)c%10)O%12)([O]=C(c%10cccc(c%10)C%10=[O][Mo]%11%12%23([O]=C(c%24cccc(c%24)C(=[O]%48)O%50)O[Mo]%23(O%10)([O]=C(c%10cccc(C(=[O]%42)O[Mo]%43(O%44)(O%37)([O]=C(c%23cccc(C(=[O]6)O8)c%23)O%41)=O)c%10)O%11)[O]=C(c6cccc(c6)C(=[O]%21)O4)O%12)[O]=C4N(CCCN4C)C)O%20)=O)[O]=C4N(CCCN4C)C)c9)O%19)(O%18)=O)[O]=C4N(CCCN4C)C)c%17)c%51)O%47)(O%46)([O]=C(c4cccc(c4)C(O%16)=[O]1)O%49)=O)[O]=C1N(CCCN1C)C)c%45)[O]=C1N(CCCN1C)C)c%36)O%38)c1cccc7c1)[O]=C1N(C)CCCN1C)c%35)O%30)(O%29)=O)[O]=C1N(CCCN1C)C)c%28)[O]=C1N(CCCN1C)C)c%22)[O]=C1N(CCCN1C)C)c2)O%15)(O%14)=O)[O]=C1N(CCCN1C)C)c%13)[O]=C1N(CCCN1C)C)c3)O5)=O)[O]=C1N(CCCN1C)C.N1(C(=O)N(CCC1)C)C.N1(C(=O)N(CCC1)C)C.N1(C(=O)N(CCC1)C)C.N1(C(=O)N(CCC1)C)C.N1(C(=O)N(CCC1)C)C.N1(C(=O)N(CCC1)C)C.N1(C(=O)N(CCC1)C)C.N1(C(=O)N(CCC1)C)C |
| Title of publication | Ligand Bridging-Angle-Driven Assembly of Molecular Architectures Based on Quadruply Bonded Mo-Mo Dimers |
| Authors of publication | Jian-Rong Li; Andrey A. Yakovenko; Weigang Lu; Daren J. Timmons; Wenjuan Zhuang; Daqiang Yuan; Hong-Cai Zhou |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2010 |
| Journal volume | 132 |
| Pages of publication | 17599 - 17610 |
| a | 26.83 ± 0.03 Å |
| b | 33.23 ± 0.03 Å |
| c | 27.88 ± 0.03 Å |
| α | 90° |
| β | 91.117 ± 0.014° |
| γ | 90° |
| Cell volume | 24852 ± 4 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.2008 |
| Residual factor for significantly intense reflections | 0.0812 |
| Weighted residual factors for significantly intense reflections | 0.1601 |
| Weighted residual factors for all reflections included in the refinement | 0.1893 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.804 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301832 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4103670.cif |
| 178782 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/36. |
4103670.cif |
| 130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
4103670.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4103670.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4103670.cif |
| 26703 | 2011-09-24 | ../uploads/cif-deposit/cod/cif Adding structures of 4103670 via cif-deposit CGI script. |
4103670.cif |
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