From: Computational studies of 2-(4-oxo-3-phenylthiazolidin-2-ylidene)malononitrile
Parameter | Calc. | Exp | Parameter | Calc. | Exp |
---|---|---|---|---|---|
R(1-6) | 1.824 | 1.783 | A(2-9-5) | 124.0 | 123.6 |
R(1-10) | 1.769 | 1.739 | A(2-9-6) | 124.9 | 126.2 |
R(2-9) | 1.199 | 1.191 | A(3-12-11) | 179.1 | 179.4 |
R(3-12) | 1.157 | 1.132 | A(4-13-11) | 175.2 | 175.1 |
R(4-13) | 1.156 | 1.137 | A(9-5-10) | 116.8 | 116.7 |
R(5-9) | 1.411 | 1.399 | A(9-5-14) | 118.8 | 119.1 |
R(5-10) | 1.377 | 1.357 | A(5-9-6) | 111.1 | 110.2 |
R(5-14) | 1.447 | 1.444 | A(10-5-14) | 124.4 | 124.2 |
R(6-9) | 1.518 | 1.501 | A(5-10-11) | 127.9 | 126.9 |
R(10-11) | 1.376 | 1.367 | A(5-14-15) | 119.3 | 118.9 |
R(11-12) | 1.425 | 1.434 | A(5-14-23) | 119.3 | 119.0 |
R(11-13) | 1.423 | 1.426 | A(10-1112) | 118.1 | 118.1 |
R(14-15) | 1.391 | 1.370 | A(10-1113) | 126.0 | 126.8 |
R(14-23) | 1.391 | 1.368 | A(12-1113) | 115.9 | 115.0 |
R(15-17) | 1.391 | 1.384 | A(15-1423) | 121.4 | 122.1 |
R(17-19) | 1.393 | 1.366 | A(14-1517) | 119.1 | 117.9 |
R(19-21) | 1.393 | 1.361 | A(14-2321) | 119.1 | 119.0 |
R(21-23) | 1.391 | 1.365 | A(14-2324) | 120.0 | 120.4 |
A(6-1-10) | 92.1 | 92.1 | A(15-1719) | 120.1 | 120.1 |
A(1-6-9) | 107.8 | 108.5 | A(17-1921) | 120.3 | 120.8 |
A(1-10-5) | 112.1 | 112.3 | A(19-2123) | 120.1 | 120.1 |
A(1-10-11) | 119.9 | 120.8 | Â | Â | Â |