Crystallography Open Database

Information card for entry 4116550

Preview

Coordinates	4116550.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H32 Cl6 N8 O4
Calculated formula	C26 H32 Cl6 N8 O4
SMILES	O=c1nc([nH]c(c1)C)NC(=O)NC(C)(C)c1cccc(c1)C(NC(=O)Nc1[nH]c(cc(=O)n1)C)(C)C.ClC(Cl)Cl.ClC(Cl)Cl
Title of publication	Cooperative Dynamics in Duplexes of Stacked Hydrogen-Bonded Moieties
Authors of publication	Brigitte J. B. Folmer; Rint P. Sijbesma; Huub Kooijman; Anthony L. Spek; E. W. Meijer
Journal of publication	Journal of the American Chemical Society
Year of publication	1999
Journal volume	121
Pages of publication	9001 - 9007
a	33.441 ± 0.004 Å
b	10.835 ± 0.0017 Å
c	25.571 ± 0.003 Å
α	90°
β	120.65 ± 0.06°
γ	90°
Cell volume	7971 ± 5 Å³
Cell temperature	150 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	0.0802
Residual factor for significantly intense reflections	0.0705
Weighted residual factors for significantly intense reflections	0.1903
Weighted residual factors for all reflections included in the refinement	0.1977
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
178936 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/65.	4116550.cif
72675	2013-01-25	cif/ Adding structures of 4116550 via cif-deposit CGI script.	4116550.cif