Crystallography Open Database

Information card for entry 4024629

Preview

Coordinates	4024629.cif
Original paper (by DOI)	HTML
External links	ChemSpider

Structure parameters

Formula	C36 H46 N4 O7
Calculated formula	C36 H46 N4 O7
SMILES	N1C(=O)c2cc(C(=O)NCCN3CCCOCCOCCOCCCN(CC1)Cc1c4oc5c(C3)cccc5c4ccc1)ccc2.O
Title of publication	Anion Recognition by a Macrobicycle Based on a Tetraoxadiaza Macrocycle and an Isophthalamide Head Unit
Authors of publication	Nicolas Bernier; Sílvia Carvalho; Feng Li; Rita Delgado; Vítor Félix
Journal of publication	Journal of Organic Chemistry
Year of publication	2009
Journal volume	74
Pages of publication	4819 - 4827
a	10.9758 ± 0.0004 Å
b	12.2418 ± 0.0004 Å
c	14.2488 ± 0.0005 Å
α	95.135 ± 0.002°
β	106.852 ± 0.002°
γ	113.93 ± 0.002°
Cell volume	1627.19 ± 0.1 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0928
Residual factor for significantly intense reflections	0.0475
Weighted residual factors for significantly intense reflections	0.1107
Weighted residual factors for all reflections included in the refinement	0.1356
Goodness-of-fit parameter for all reflections included in the refinement	1.004
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.	4024629.cif
178425	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/46.	4024629.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	4024629.cif
120074	2014-07-11	Adding DOIs to range 4/02 structures.	4024629.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4024629.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	4024629.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	4024629.cif
948	2010-01-19	cif/ Adding CIFs for the Acta-Cryst-B-2009_06/ Acta-Cryst-C-2009_12/ Acta-Cryst-E-2009_12/ J-Appl-Cryst-2009_06/ J-Org-Chem-2009/ deposition.	4024629.cif