Crystallography Open Database

Information card for entry 4123063

Preview

Coordinates	4123063.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H28 N2 O10 S4
Calculated formula	C26 H28 N2 O10 S4
SMILES	C(O)COCCN1C(=O)c2c(C1=O)cc1C(=O)N(CCOCCO)C(=O)c1c2.OCC1=CSC(S1)=C1SC=C(S1)CO
Title of publication	Lock-Arm Supramolecular Ordering: A Molecular Construction Set for Cocrystallizing Organic Charge Transfer Complexes.
Authors of publication	Blackburn, Anthea K.; Sue, Andrew C.-H.; Shveyd, Alexander K.; Cao, Dennis; Tayi, Alok; Narayanan, Ashwin; Rolczynski, Brian S.; Szarko, Jodi M.; Bozdemir, Ozgur A.; Wakabayashi, Rie; Lehrman, Jessica A.; Kahr, Bart; Chen, Lin X.; Nassar, Majed S.; Stupp, Samuel I.; Stoddart, J. Fraser
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Pages of publication	141124065827003
a	11.9236 ± 0.0004 Å
b	6.9553 ± 0.0003 Å
c	16.7123 ± 0.0005 Å
α	90°
β	104.157 ± 0.002°
γ	90°
Cell volume	1343.89 ± 0.08 Å³
Cell temperature	85 ± 2 K
Ambient diffraction temperature	84.91 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0483
Residual factor for significantly intense reflections	0.0439
Weighted residual factors for significantly intense reflections	0.1187
Weighted residual factors for all reflections included in the refinement	0.1224
Goodness-of-fit parameter for all reflections included in the refinement	1.071
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179032 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/30.	4123063.cif
128303	2014-12-06	cif/ Adding structures of 4123063 via cif-deposit CGI script.	4123063.cif