Crystallography Open Database

Information card for entry 1507040

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Structure parameters

Formula	C118 H117 Cl N16 O18
Calculated formula	C118 H117 Cl N16 O18
SMILES	c12c3c(ccc1)c(cc(n3)C(=O)Nc1cccc3c1nc(cc3OCC(C)C)C(=O)Nc1cccc3c1nc(cc3OCC(C)C)C(=O)Nc1c3c(ccc1)c(cc(n3)C(=O)N2)OCC(C)C)OCC(C)C.O.c1ccc(cc1)Cl
Title of publication	Strained aromatic oligoamide macrocycles as new molecular clips.
Authors of publication	Jiang, Hua; Léger, Jean-Michel; Guionneau, Philippe; Huc, Ivan
Journal of publication	Organic letters
Year of publication	2004
Journal volume	6
Journal issue	17
Pages of publication	2985 - 2988
a	33.03 ± 0.001 Å
b	33.03 ± 0.001 Å
c	56.6 ± 0.003 Å
α	90°
β	90°
γ	120°
Cell volume	53477 ± 4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.2166
Residual factor for significantly intense reflections	0.1258
Weighted residual factors for significantly intense reflections	0.3308
Weighted residual factors for all reflections included in the refinement	0.4137
Goodness-of-fit parameter for all reflections included in the refinement	0.995
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
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1507040.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1507040.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1507040.cif
51634	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1507040 via cif-deposit CGI script.	1507040.cif