Table 1 Crystal and refinement data
From: The effect of temperature and pressure on the crystal structure of piperidine
Pressure (GPa) | 0.22 | 0.49 | 0.80 | 1.09 | Ambient |
Temperature (K) | 298 | 298 | 298 | 298 | 2 |
Chemical formula | C5D11N | C5D11N | C5D11N | C5D11N | C5D11N |
Mr | 96.17 | 96.17 | 96.17 | 96.17 | 96.17 |
Cell setting, space group | Monoclinic, P21/c | Monoclinic, P21/c | Monoclinic, P21/c | Monoclinic, P21/c | Monoclinic, P21/c |
a, b, c (Ã…) | 8.6994(17), 5.2552(9), 11.9045(16) | 8.5969(12), 5.2010(7), 11.7936(12) | 8.5150(14), 5.1577(8), 11.6988(14) | 8.4452(15), 5.1204(9), 11.6181(16) | 8.59695(4), 5.21506(2), 11.93271(4) |
α, β, γ (°) | 90, 96.468(17), 90 | 90, 96.507(14), 90 | 90, 96.532(15), 90 | 90, 96.558(17), 90 | 90, 96.8790(4), 90 |
V (Ã…3) | 540.77(16) | 523.93(12) | 510.45(13) | 499.11(14) | 531.135(4) |
Z | 4 | 4 | 4 | 4 | 4 |
Dcalc (g cm−3) | 1.181 | 1.219 | 1.251 | 1.280 | 1.203 |
Diffractometer | PEARL, ISIS | HRPD, ISIS | |||
Collection method | Time of flight | Time of flight | Time of flight | Time of flight | Time of flight |
Fitted range of d (Å) | 0.75 – 4.17 | 0.75 – 4.17 | 0.75 – 4.17 | 0.75 – 4.12 | 0.83 – 2.51 |
Rp (%) | 5.329 | 4.484 | 4.370 | 4.363 | 4.626 |
Rwp (%) | 4.226 | 3.485 | 3.265 | 3.396 | 5.589 |
S | 1.294 | 1.432 | 1.344 | 1.395 | 1.544 |
Background | 9 term Chebychev polynomial | 6 term Chebychev polynomial | |||
Profile function | Back-to-back exponential convoluted with Voigt function | ||||
Number of parameters | 42 | 42 | 42 | 42 | 74 |