Crystallography Open Database

Information card for entry 4113002

Preview

Coordinates	4113002.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H16 N2 O4
Calculated formula	C16 H16 N2 O4
SMILES	c1(c(cccc1)C(=O)NNC(=O)c1c(cccc1)OC)OC
Title of publication	Hydrogen Bonded Oligohydrazide Foldamers and Their Recognition for Saccharides
Authors of publication	Jun-Li Hou; Xue-Bin Shao; Guang-Ju Chen; Yan-Xia Zhou; Xi-Kui Jiang; Zhan-Ting Li
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	12386 - 12394
a	13.811 ± 0.002 Å
b	7.1564 ± 0.0011 Å
c	15.092 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1491.6 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1227
Residual factor for significantly intense reflections	0.0482
Weighted residual factors for significantly intense reflections	0.0818
Weighted residual factors for all reflections included in the refinement	0.0954
Goodness-of-fit parameter for all reflections included in the refinement	0.79
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
178901 (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 4/11/30.	4113002.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113002.cif
65422	2012-09-05	cif/ Adding structures of 4113002 via cif-deposit CGI script.	4113002.cif