Crystallography Open Database

Information card for entry 4113004

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Structure parameters

Formula	C44 H58 N4 O12
Calculated formula	C44 H58 N4 O12
SMILES	O=C(NNC(=O)c1cccc(c1OC)C(=O)OC)c1c(OCCCCCCCC)cc(OCCCCCCCC)c(c1)C(=O)NNC(=O)c1cccc(c1OC)C(=O)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	13.6912 ± 0.0017 Å
b	14.5859 ± 0.0018 Å
c	22.778 ± 0.003 Å
α	90°
β	98.165 ± 0.002°
γ	90°
Cell volume	4502.6 ± 1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.2541
Residual factor for significantly intense reflections	0.0676
Weighted residual factors for significantly intense reflections	0.1673
Weighted residual factors for all reflections included in the refinement	0.21
Goodness-of-fit parameter for all reflections included in the refinement	0.707
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4113004.cif
178901	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.	4113004.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113004.cif
65424	2012-09-05	cif/ Adding structures of 4113004 via cif-deposit CGI script.	4113004.cif