Fit result
| Overall status | Success |
| time | 0.027 s |
| iterations | 5 |
| reduced χ² | 73.55 |
| R(F²) | 26.38 % |
| wR(F²) | 20.26 % |
Fitted parameters
| # | datablock | category | entry | parameter | units | start | value | s.u. | change |
|---|---|---|---|---|---|---|---|---|---|
| 1 | taurine | atom_ | S1 | adp_ | Ų | 1.51528 | 1.6 | 0.2 | 5.9% ↑ |
| 2 | taurine | atom_ | O1 | adp_ | Ų | 2.36331 | 2.88 | 0.13 | 21.7% ↑ |
| 3 | taurine | atom_ | O2 | adp_ | Ų | 2.00064 | 2.81 | 0.13 | 40.4% ↑ |
| 4 | taurine | atom_ | O3 | adp_ | Ų | 1.61201 | 2.17 | 0.12 | 34.7% ↑ |
| 5 | taurine | atom_ | N1 | adp_ | Ų | 1.46733 | 1.94 | 0.08 | 32.1% ↑ |
| 6 | taurine | atom_ | H1 | adp_ | Ų | 2.15811 | 3.4 | 0.3 | 56.8% ↑ |
| 7 | taurine | atom_ | H2 | adp_ | Ų | 2.90774 | 3.9 | 0.3 | 34.1% ↑ |
| 8 | taurine | atom_ | H3 | adp_ | Ų | 2.68313 | 3.4 | 0.3 | 26.6% ↑ |
| 9 | taurine | atom_ | C1 | adp_ | Ų | 1.06929 | 1.66 | 0.09 | 54.8% ↑ |
| 10 | taurine | atom_ | H11 | adp_ | Ų | 3.87743 | 3.8 | 0.3 | 2.1% ↓ |
| 11 | taurine | atom_ | H12 | adp_ | Ų | 2.03736 | 3.2 | 0.3 | 59.3% ↑ |
| 12 | taurine | atom_ | C2 | adp_ | Ų | 1.30154 | 2.00 | 0.11 | 53.5% ↑ |
| 13 | taurine | atom_ | H21 | adp_ | Ų | 3.34724 | 4.0 | 0.3 | 20.0% ↑ |
| 14 | taurine | atom_ | H22 | adp_ | Ų | 3.98935 | 4.2 | 0.3 | 4.2% ↑ |
| 15 | senju_ | linked_ | taurine | scale | 2.00573 | 2.86 | 0.08 | 42.5% ↑ | |
| 16 | senju_ | extinction | coefficient_ | 0 | 0.065 | 0.005 | |||
| 17 | senju_ | extinction | coefficient_ | 0 | 0.0078 | 0.0016 | |||
| 18 | senju_ | extinction | coefficient_ | 0 | 0.013 | 0.002 | |||
| 19 | senju_ | linked_ | taurine | scale | 2.57892 | 3.68 | 0.11 | 42.7% ↑ | |
| 20 | senju_ | linked_ | taurine | scale | 2.24137 | 3.43 | 0.09 | 53.1% ↑ | |
| 21 | senju_ | linked_ | taurine | scale | 1.93864 | 2.80 | 0.09 | 44.4% ↑ | |
| 22 | senju_ | linked_ | taurine | scale | 1.53853 | 2.92 | 0.09 | 89.9% ↑ | |
| 23 | senju_ | linked_ | taurine | scale | 2.10922 | 3.02 | 0.09 | 43.4% ↑ |
- startthe value before the fit
- valuethe fitted value
- s.u.its standard uncertainty
- changehow far the fit moved it, in % of the start: ↑ up, ↓ down