Crystallography Open Database

Information card for entry 2107781

Preview

Coordinates	2107781.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 N4 S3
Calculated formula	C8 N4 S3
SMILES	S1C(=C(Sc2nsc(c12)C#N)C#N)C#N
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
Year of publication	2016
Journal volume	72
Journal issue	4
Pages of publication	439 - 459
a	12.2071 Å
b	9.3946 Å
c	19.4697 Å
α	90°
β	90°
γ	90°
Cell volume	2232.8 Å³
Number of distinct elements	3
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Method of determination	theoretical
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
288031 (current)	2023-12-05	Marked entries 2107641-2107951 as theoretical after consulting the original publication.	2107781.cif
211179	2018-09-26	cif/ Removing the _chemical_formula_sum data item from 427 entries since the values consisted only of white spaces.	2107781.cif
184764	2016-08-02	cif/ Adding structures of 2107741, 2107742, 2107743, 2107744, 2107745, 2107746, 2107747, 2107748, 2107749, 2107750, 2107751, 2107752, 2107753, 2107754, 2107755, 2107756, 2107757, 2107758, 2107759, 2107760, 2107761, 2107762, 2107763, 2107764, 2107765, 2107766, 2107767, 2107768, 2107769, 2107770, 2107771, 2107772, 2107773, 2107774, 2107775, 2107776, 2107777, 2107778, 2107779, 2107780, 2107781, 2107782, 2107783, 2107784, 2107785, 2107786, 2107787, 2107788, 2107789, 2107790, 2107791, 2107792, 2107793, 2107794, 2107795, 2107796, 2107797, 2107798, 2107799, 2107800, 2107801, 2107802, 2107803, 2107804, 2107805, 2107806, 2107807, 2107808, 2107809, 2107810, 2107811, 2107812, 2107813, 2107814, 2107815, 2107816, 2107817, 2107818, 2107819, 2107820, 2107821, 2107822, 2107823, 2107824, 2107825, 2107826, 2107827, 2107828, 2107829, 2107830, 2107831, 2107832, 2107833, 2107834, 2107835, 2107836, 2107837, 2107838, 2107839, 2107840 via cif-deposit CGI script.	2107781.cif