Crystallography Open Database

Information card for entry 4123065

Preview

Coordinates	4123065.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H40 N2 O12 S2
Calculated formula	C32 H40 N2 O12 S2
SMILES	C1(=O)c2c(C(=O)N1)cc1C(=O)NC(=O)c1c2.c1(c2cccc(c2ccc1)OCCOCCO)OCCOCCO.O=S(C)C.O=S(C)C
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	32.625 ± 0.003 Å
b	6.6459 ± 0.0007 Å
c	15.0606 ± 0.0015 Å
α	90°
β	95.288 ± 0.006°
γ	90°
Cell volume	3251.6 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.055
Residual factor for significantly intense reflections	0.0397
Weighted residual factors for significantly intense reflections	0.1001
Weighted residual factors for all reflections included in the refinement	0.1145
Goodness-of-fit parameter for all reflections included in the refinement	1.098
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
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.	4123065.cif
128305	2014-12-06	cif/ Adding structures of 4123065 via cif-deposit CGI script.	4123065.cif