Theoretical Crystallography Open Database

Information card for entry 20002645

20002644 << 20002645 >> 20002646

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Coordinates	20002645.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 N4 S3
Calculated formula	C8 N4 S3
Title of publication	Report on the sixth blind test of organic crystal structure prediction methods
Authors of publication	Reilly, Anthony M.; Cooper, Richard I.; Adjiman, Claire S.; Bhattacharya, Saswata; Boese, A. Daniel; Brandenburg, Jan Gerit; Bygrave, Peter J.; Bylsma, Rita; Campbell, Josh E.; Car, Roberto; Case, David H.; Chadha, Renu; Cole, Jason C.; Cosburn, Katherine; Cuppen, Herma M.; Curtis, Farren; Day, Graeme M.; DiStasio Jr, Robert A.; Dzyabchenko, Alexander; van Eijck, Bouke P.; Elking, Dennis M.; van den Ende, Joost A.; Facelli, Julio C.; Ferraro, Marta B.; Fusti-Molnar, Laszlo; Gatsiou, Christina-Anna; Gee, Thomas S.; de Gelder, René; Ghiringhelli, Luca M.; Goto, Hitoshi; Grimme, Stefan; Guo, Rui; Hofmann, Detlef W. M.; Hoja, Johannes; Hylton, Rebecca K.; Iuzzolino, Luca; Jankiewicz, Wojciech; de Jong, Daniël T.; Kendrick, John; de Klerk, Niek J. J.; Ko, Hsin-Yu; Kuleshova, Liudmila N.; Li, Xiayue; Lohani, Sanjaya; Leusen, Frank J. J.; Lund, Albert M.; Lv, Jian; Ma, Yanming; Marom, Noa; Masunov, Artëm E.; McCabe, Patrick; McMahon, David P.; Meekes, Hugo; Metz, Michael P.; Misquitta, Alston J.; Mohamed, Sharmarke; Monserrat, Bartomeu; Needs, Richard J.; Neumann, Marcus A.; Nyman, Jonas; Obata, Shigeaki; Oberhofer, Harald; Oganov, Artem R.; Orendt, Anita M.; Pagola, Gabriel I.; Pantelides, Constantinos C.; Pickard, Chris J.; Podeszwa, Rafal; Price, Louise S.; Price, Sarah L.; Pulido, Angeles; Read, Murray G.; Reuter, Karsten; Schneider, Elia; Schober, Christoph; Shields, Gregory P.; Singh, Pawanpreet; Sugden, Isaac J.; Szalewicz, Krzysztof; Taylor, Christopher R.; Tkatchenko, Alexandre; Tuckerman, Mark E.; Vacarro, Francesca; Vasileiadis, Manolis; Vazquez-Mayagoitia, Alvaro; Vogt, Leslie; Wang, Yanchao; Watson, Rona E.; de Wijs, Gilles A.; Yang, Jack; Zhu, Qiang; Groom, Colin R.
Journal of publication	Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials
Year of publication	2016
Journal volume	72
Journal issue	4
Pages of publication	439 - 459
a	9.762 Å
b	9.762 Å
c	17.1256 Å
α	90°
β	90°
γ	120°
Cell volume	1413.36 Å³
Number of distinct elements	3
Hermann-Mauguin symmetry space group	P 31 2 1
Hall symmetry space group	P 31 2"
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
1949 (current)	2023-12-14	cif/ Adding structures of 20002631, 20002632, 20002633, 20002634, 20002635, 20002636, 20002637, 20002638, 20002639, 20002640, 20002641, 20002642, 20002643, 20002644, 20002645, 20002646, 20002647, 20002648, 20002649, 20002650, 20002651, 20002652, 20002653, 20002654, 20002655, 20002656, 20002657, 20002658, 20002659, 20002660, 20002661, 20002662, 20002663, 20002664, 20002665, 20002666, 20002667, 20002668, 20002669, 20002670, 20002671, 20002672, 20002673, 20002674, 20002675, 20002676, 20002677, 20002678, 20002679, 20002680, 20002681, 20002682, 20002683, 20002684, 20002685, 20002686, 20002687, 20002688, 20002689, 20002690, 20002691, 20002692, 20002693, 20002694, 20002695, 20002696, 20002697, 20002698, 20002699, 20002700, 20002701, 20002702, 20002703, 20002704, 20002705, 20002706, 20002707, 20002708, 20002709, 20002710, 20002711, 20002712, 20002713, 20002714, 20002715, 20002716, 20002717, 20002718, 20002719, 20002720, 20002721, 20002722, 20002723, 20002724, 20002725, 20002726, 20002727, 20002728, 20002729, 20002730 via cif-deposit CGI script.	20002645.cif