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Information card for entry 4340484
Preview
| Coordinates | 4340484.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C111 H108 Cl9 Fe5 N17 O20 P3 |
|---|---|
| Calculated formula | C111 H108 Cl9 Fe5 N17 O20 P3 |
| SMILES | c1c(c2[n]3[Fe]456([O]=P7(O[Fe]89(OP(=O)(O4)C(Cl)(Cl)Cl)([O]4[Fe]%10%11(OP(=O)(O[Fe]%12%13%14(Oc%15ccccc%15c%15[n]%13[nH]c(c%15)c%13ccccc%13)[O]([Fe]%13([O]7%10)(Oc7ccccc7c(n3%13)c2)([O]%11%12)[OH]5)c2ccccc2c2[n]%14[nH]c(c2)c2ccccc2)C(Cl)(Cl)Cl)([OH]8)[n]2[nH]c(cc2c2c4cccc2)c2ccccc2)Oc2ccccc2c2[n]9[nH]c(c2)c2ccccc2)C(Cl)(Cl)Cl)Oc2ccccc2c2[n]6[nH]c(c2)c2ccccc2)cccc1.[NH+](CC)(CC)CC.[NH+](CC)(CC)CC.N#CC.N#CC.N#CC.O.O |
| Title of publication | Molecular Iron(III) Phosphonates: Synthesis, Structure, Magnetism, and Mössbauer Studies. |
| Authors of publication | Goura, Joydeb; Bag, Prasenjit; Mereacre, Valeriu; Powell, Annie K.; Chandrasekhar, Vadapalli |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2014 |
| Journal volume | 53 |
| Journal issue | 15 |
| Pages of publication | 8147 |
| a | 13.793 ± 0.005 Å |
| b | 16.125 ± 0.005 Å |
| c | 16.939 ± 0.005 Å |
| α | 105.022 ± 0.005° |
| β | 106.93 ± 0.005° |
| γ | 112.167 ± 0.005° |
| Cell volume | 3034.4 ± 1.7 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0605 |
| Residual factor for significantly intense reflections | 0.0501 |
| Weighted residual factors for significantly intense reflections | 0.1231 |
| Weighted residual factors for all reflections included in the refinement | 0.129 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179507 (current) | 2016-03-23 | cif/4/34/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/34/04. |
4340484.cif |
| 121189 | 2014-08-05 | cif/ Updating files of 4340483, 4340484 Original log message: Adding full bibliography for 4340483--4340484.cif. |
4340484.cif |
| 120620 | 2014-07-22 | cif/ Adding structures of 4340483, 4340484 via cif-deposit CGI script. |
4340484.cif |
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