C3 is the number of independent molecules of which the positions are
searched in the cell for corresponding to an optimum by Monte Carlo, Patterson-search,
Genetic Algorithm (...) methods.
C4 is the number of internal degrees of freedom (torsion angles + lengths
+ angles...)
C5 is the number of external degrees of freedom (usually 3 for translation
+ 3 for rotation ; no rotation if the fragment is one atom)
C6 is the number of torsion angles (exclusively, also included as part
of the C4 criterion)
Formula space group C1 Nc C3 C4 C5 C6 method radiation hkl con/re/straints poly(ethylene oxide)3 LiN(SO2CF3)2 P21/c 37 111 3 24 15 8 MC XC1 450 145 Li-3[Co(CN)5].2DMF P21/n 24 72 3 MC Sync 531 rigid DMF C16H22N6 P3 24 70 3 Patt-search XC1 104 rigid-body T3R3 Zn-human insulin R3 1630 4893 2 MB Sync 2927 7981 (CH3(CH2)16COO)2CaH2O P21/c 42 126 2 MB Sync rigid-body Promazine Hydrochloride P21/c 41 123 2 4 9 4 GOM Sync 271 full-constraint thiothixene P21 59 177 1 5 5 5 GOM Sync 216 full-constraint Capsaicin P21/c 49 147 1 10 6 10 GOM Sync 379 full-constraint C60Br24(Br2)2 P-1 44 42 1 Grid-search Sync 1476 C60 constrained C11H14N6 P-1 31 93 1 Packing XC1 rigid-body S6C24 (T6) P21/a 30 90 G XC12 [Si32B4O72][N(CH3)4]4 P21/a 28 84 1 ROTSEARCH Sync+XC1 221 108 C10H16O Cmcm 27 81 1 Grid-search Sync 87 full restraint S5C20 (T5) P21/a 25 75 G XC12 Fluorescein Pn21a 25 75 1 MC Sync 138 99 K7Na7Be14P14O56.20H2O P321 25 63 MB Sync [HgRu(CO)4]4 P21/n 20 60 1 P-Riscon XC12 full restraint S4C16 (T4) P21/a 20 60 G XC12 C6H10N2O2 P21/n 20 30 1 AAP+PMC XC1 186 H atoms fixed C13H17N2O4 P21/a 19 57 1 ROTSEARCH XC1 70 rigid-body MeALPO-36 C-1 18 54 DLS XC12 PEO3:LiCF3SO3 P21/a 18 54 A XC1 1-methylfluorene P21/n 14 52 1 MC XC1 700 full restraint C11H14O3 (ortho-thymotic acid) P21/n 14 42 1 GA XC1 363 36 Zr(PO4)(H2PO4).2H2O P21 13 38 MB XC12 CaZrTi2O7 C2/c 13 32 MB XC12 C18H12O2N2Cu P21/c 12 36 1 PATSEE XC1 496 H atoms fixed gamma-3-ClC6H4CHCHCO2H P21/a 12 36 1 MC XC1 368 soft constraints C10H140 P212121 11 33 1 ROTSEARCH XC12+XC1 96 rigid-body X-form metal-free phtalocyanine P21/a ? 5 1 MM Sync 237 full-constraint NaClCH2CO2 P21/a 6 18 1 MC Sync 296 none CFCL3 Pbca 5 15 1 MM N none --- GOM = Global Optimization Method (Simulated Annealing + Genetic Algorithm + ...) MB = Molecular Building G = Guessed MC = Monte Carloback