## 4 Compound 4c
### Experimental for C\({}_{12}\)H\({}_{9}\)F\({}_{3}\)O\({}_{2}\) (4c)
\begin{table}
\begin{tabular}{l l} \hline Temperature, K & 110 \\ \(a\), Å & 7.3528(2) \\ \(b\), Å & 7.9165(2) \\ \(c\), Å & 9.7991(2) \\ \(\alpha\),\({}^{\circ}\) & 73.0533(11) \\ \(\beta\),\({}^{\circ}\) & 85.3968(12) \\ \(\gamma\),\({}^{\circ}\) & 68.3581(11) \\ V, Å\({}^{3}\) & 506.92(2) \\ Reflections to determine final unit cell & 6416 \\ Min and Max 2\(\theta\) for cell determination, \({}^{\circ}\) & 5.78, 71.38 \\ Z & 2 \\ F(000) & 248 \\ \(\rho\) (g/\(cm\)) & 1.587 \\ \(\lambda\), Å, (MoK ) & 0.71073 \\ \(\mu\), (\(cm^{-1}\)) & 0.143 \\ Number of reflections measured & 20479 \\ Unique reflections measured & 4691 \\ R\({}_{\rm merge}\) & 0.0265 \\ Number of reflections included in refinement & 4691 \\ Cut off Threshold Expression & \(>\)2 sigma(I) \\ Structure refined using & full matrix least-squares using \\  & F\({}^{2}\) \\ Weighting Scheme & w = 1/[sigma\({}^{2}\)(Fo\({}^{2}\)) + \\  & (0.0707P)\({}^{2}\) + 0.0436P] where \\  & P = (Fo\({}^{2}\) + 2 Fc\({}^{2}\))/3 \\ R\({}_{1}\) & 0.0382 \\ wR\({}_{2}\) & 0.1082 \\ R\({}_{1}\) (all data) & 0.0525 \\ wR\({}_{2}\) (all data) & 0.1220 \\ GOF & 1.048 \\ \hline Where: & \\ R\({}_{1}\) = \(\Sigma\) [F\({}_{0}\)] \(-\) [F\({}_{\rm C}\)] / \(\Sigma\)F\({}_{\rm O}\) \\ wR\({}_{2}\) = [ \(\Sigma\) [\(w\) (F\({}_{0}\)\({}^{2}\) - F\({}_{\rm C}\)\({}^{2}\)\({}^{2}\)) / \(\Sigma\)[\(w\) F\({}_{0}\)\({}^{4}\) ) ] \({}^{\prime}\)\({}^{\prime}\)\({}^{\prime}\) \\ GOF = [ \(\Sigma\) [\(w\) (F\({}_{0}\)\({}^{2}\) - F\({}_{\rm C}\)\({}^{2}\)\({}^{2}\)) / (No. of refIns. – No. of params. ) ] \({}^{\prime}\)\({}^{\prime}\)\({}^{\prime}\)\({}^{\prime}\) \\ \end{tabular}
\end{table} 
Table 23: Atomic Coordinates for _4c_. \begin{table}
\begin{tabular}{l l} \hline Atom & x & y \\ O1 & 0.77448(8) & 0.28007(9) \\ O2 & 0.99446(9) & 0.28522(9) \\ C1 & 0.92164(10) & 0.26838(10) \\ C2 & 1.10003(10) & 0.26974(10) \\ C3 & 1.25154(11) & 0.27188(11) \\ C4 & 1.24786(11) & 0.53827(8) \\ \hline \end{tabular}
\end{table} 
Table 22: _Cont._ \begin{table}
\begin{tabular}{l l l l l l l} \hline Atom & u\({}^{11}\) & u\({}^{22}\) & u\({}^{33}\) & u\({}^{12}\) & u\({}^{13}\) & u\({}^{23}\) \\ O1 & 0.0149(2) & 0.0246(3) & 0.0147(2) & \(-\)0.0091(2) & \(-\)0.00183(19) & \(-\)0.0048(2) \\ O2 & 0.0229(3) & 0.0269(3) & 0.0145(2) & \(-\)0.0113(2) & \(-\)0.0001(2) & \(-\)0.0061(2) \\ C1 & 0.0127(3) & 0.0135(3) & 0.0133(3) & \(-\)0.0052(2) & \(-\)0.0005(2) & \(-\)0.0035(2) \\ C2 & 0.0129(3) & 0.0155(3) & 0.0131(3) & \(-\)0.0059(2) & 0.0007(2) & \(-\)0.0042(2) \\ C3 & 0.0137(3) & 0.0189(3) & 0.0166(3) & \(-\)0.0081(2) & 0.0007(2) & \(-\)0.0046(2) \\ C4 & 0.0134(3) & 0.0184(3) & 0.0162(3) & \(-\)0.0059(2) & \(-\)0.0019(2) & \(-\)0.0035(2) \\ C5 & 0.0151(3) & 0.0148(3) & 0.0143(3) & \(-\)0.0062(2) & 0.0003(2) & \(-\)0.0044(2) \\ C6 & 0.0226(4) & 0.0212(3) & 0.0144(3) & \(-\)0.0091(3) & \(-\)0.0007(3) & \(-\)0.0051(3) \\ C7 & 0.0270(4) & 0.0225(3) & 0.0156(3) & \(-\)0.0115(3) & 0.0055(3) & \(-\)0.0078(3) \\ C8 & 0.0210(4) & 0.0215(3) & 0.0203(3) & \(-\)0.0104(3) & 0.0077(3) & \(-\)0.0097(3) \\ C9 & 0.0142(3) & 0.0171(3) & 0.0185(3) & \(-\)0.0069(2) & 0.0030(2) & \(-\)0.0068(2) \\ C10 & 0.0133(3) & 0.0143(3) & 0.0136(3) & \(-\)0.0061(2) & 0.0012(2) & \(-\)0.0047(2) \\ C11 & 0.0174(3) & 0.0162(3) & 0.0140(3) & \(-\)0.0067(2) & 0.0021(2) & \(-\)0.0038(2) \\ C12 & 0.0204(3) & 0.0226(4) & 0.0166(3) & \(-\)0.0077(3) & 0.0049(3) & \(-\)0.0058(3) \\ F1 & 0.0244(3) & 0.0283(3) & 0.0279(3) & \(-\)0.0162(2) & 0.0068(2) & \(-\)0.0065(2) \\ F2 & 0.0215(3) & 0.0254(3) & 0.0345(3) & \(-\)0.0013(2) & 0.0080(2) & \(-\)0.0070(2) \\ F3 & 0.0341(3) & 0.0473(4) & 0.0169(2) & \(-\)0.0181(3) & 0.0108(2) & \(-\)0.0115(2) \\ \hline \end{tabular}
\end{table} 
Table 24: Anisotropic Displacement Parameters for _4c_.