Crystallography Open Database

Information card for entry 4113910

Preview

Coordinates	4113910.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C74 H82 Cl4 N16 O12
Calculated formula	C74 H82 Cl4 N16 O12
SMILES	C(=O)(CCC(=O)O)O.Clc1c([C@@]2(O[C@@H](COc3ccc(N4CCN(c5ccc(N6C(=O)N([C@H](C)CC)C=N6)cc5)CC4)cc3)CO2)Cn2ncnc2)ccc(c1)Cl.CC[C@H](C)N1C=NN(C1=O)c1ccc(N2CCN(CC2)c2ccc(OC[C@H]3O[C@@](OC3)(c3ccc(cc3Cl)Cl)Cn3ncnc3)cc2)cc1
Title of publication	Crystal Engineering of Novel Cocrystals of a Triazole Drug with 1,4-Dicarboxylic Acids
Authors of publication	Julius F. Remenar; Sherry L. Morissette; Matthew L. Peterson; Brian Moulton; J. Michael MacPhee; Héctor R. Guzmán; Örn Almarsson
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	8456 - 8457
a	30.145 ± 0.004 Å
b	5.7435 ± 0.0007 Å
c	21.58 ± 0.003 Å
α	90°
β	105.133 ± 0.002°
γ	90°
Cell volume	3606.7 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1481
Residual factor for significantly intense reflections	0.0927
Weighted residual factors for significantly intense reflections	0.2169
Weighted residual factors for all reflections included in the refinement	0.2489
Goodness-of-fit parameter for all reflections included in the refinement	1.014
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
178910 (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 4/11/39.	4113910.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113910.cif
67185	2012-09-19	cif/ Adding structures of 4113910 via cif-deposit CGI script.	4113910.cif