Crystallography Open Database

Information card for entry 4025047

Preview

Coordinates	4025047.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C51 H95 N9 O26 S4
Calculated formula	C51 H95 N9 O26 S4
SMILES	[NH2+]1Cc2nc(ccc2)C[NH2+]Cc2c(c3C[NH2+]Cc4nc(ccc4)C[NH2+]Cc4c(c(C1)c(c(c4CC)C[NH2+]Cc1nc(ccc1)C[NH2+]Cc(c3CC)c2CC)CC)CC)CC.S(=O)(=O)(O)[O-].S(=O)(=O)(O)[O-].S(=O)(=O)([O-])[O-].S(=O)(=O)([O-])[O-].O.O.O.O.O.O.O.O.O.O
Title of publication	Polyaza Cryptand Receptor Selective for Dihydrogen Phosphate
Authors of publication	Pedro Mateus; Rita Delgado; Paula Brandão; Vítor Félix
Journal of publication	Journal of Organic Chemistry
Year of publication	2009
Journal volume	74
Pages of publication	8638 - 8646
a	12.8516 ± 0.0017 Å
b	15.2203 ± 0.0019 Å
c	33.144 ± 0.004 Å
α	90°
β	91.517 ± 0.006°
γ	90°
Cell volume	6480.9 ± 1.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
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	0.0741
Residual factor for significantly intense reflections	0.0494
Weighted residual factors for significantly intense reflections	0.136
Weighted residual factors for all reflections included in the refinement	0.1553
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
198633 (current)	2017-07-11	cod/ (melanie@ameba.ibt.lt) Correcting the '_refine_ls_hydrogen_treatment' data item 'constr' enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5455. The following command was used : cif_fix_values --fix-misspelled src/cod-tools/trunk/data/replacement-values/replacement_values.lst $i \| cif_filter --no-exclude-publication-details -h $i \| sponge $i A total of 700 files were changed.	4025047.cif
178429	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 4/02/50.	4025047.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.	4025047.cif
120074	2014-07-11	Adding DOIs to range 4/02 structures.	4025047.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4025047.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.	4025047.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.	4025047.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.	4025047.cif