Crystallography Open Database

Information card for entry 1503546

Preview

Coordinates	1503546.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C66 H100 Cl2 N12 O8
Calculated formula	C66 H77 Cl2 N12 O8
SMILES	[Cl-].[Cl-].O=N(=O)c1ccc(NC(=O)Nc2ccccc2NC(=O)Nc2ccccc2NC(=O)Nc2ccccc2NC(=O)Nc2ccc(N(=O)=O)cc2)cc1.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC
Title of publication	Chloride coordination by oligoureas: from mononuclear crescents to dinuclear foldamers.
Authors of publication	Wu, Biao; Jia, Chuandong; Wang, Xiaolei; Li, Shaoguang; Huang, Xiaojuan; Yang, Xiao-Juan
Journal of publication	Organic letters
Year of publication	2012
Journal volume	14
Journal issue	3
Pages of publication	684 - 687
a	19.8924 ± 0.0018 Å
b	18.594 ± 0.0018 Å
c	18.4455 ± 0.0018 Å
α	90°
β	90.145 ± 0.002°
γ	90°
Cell volume	6822.6 ± 1.1 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0906
Residual factor for significantly intense reflections	0.0817
Weighted residual factors for significantly intense reflections	0.2391
Weighted residual factors for all reflections included in the refinement	0.2592
Goodness-of-fit parameter for all reflections included in the refinement	1.097
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	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.	1503546.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503546.cif
37914	2012-03-04	../uploads/cif-deposit/cod/cif Adding structures of 1503544, 1503545, 1503546, 1503547, 1503548, 1503549 via cif-deposit CGI script.	1503546.cif