Crystallography Open Database

Information card for entry 7050439

Preview

Coordinates	7050439.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Formula	C12 H30 N2 O14
Calculated formula	C12 H30 N2 O14
SMILES	C1OCCOCCOCCOCCOCCOC1.N(=O)(=O)O.O.N(=O)(=O)O.O
Title of publication	Anisotropic thermal expansion in 18-crown-6·2 H2O·2 HNO3
Authors of publication	Calleja, Maria; Mason, Sax A.; Prince, Paul D.; Steed, Jonathan W.; Wilkinson, Clive
Journal of publication	New Journal of Chemistry
Year of publication	2003
Journal volume	27
Journal issue	1
Pages of publication	28
a	7.56 ± 0.0015 Å
b	7.9619 ± 0.0015 Å
c	9.7801 ± 0.0017 Å
α	73.314 ± 0.006°
β	67.323 ± 0.007°
γ	87.935 ± 0.008°
Cell volume	518.44 ± 0.17 Å³
Cell temperature	250 ± 2 K
Ambient diffraction temperature	250 ± 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	0.0534
Residual factor for significantly intense reflections	0.0352
Weighted residual factors for significantly intense reflections	0.0683
Weighted residual factors for all reflections included in the refinement	0.0772
Goodness-of-fit parameter for all reflections included in the refinement	1.091
Diffraction radiation probe	neutron
Diffraction radiation wavelength	0.839 Å
Diffraction radiation type	neutron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301851 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure.	7050439.cif
213973	2019-03-05	cod/ Removed potentially copyrighted or irrelevant data items from 1289 entries.	7050439.cif
180058	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/04.	7050439.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7050439.cif
106285	2014-03-15	cod/ (saulius@kolibris) Adding the '_diffrn_radiation_probe neutron' data item to those COD CIFs that declared neuron radiation in their _diffrn_radiation_type data field, and did not have a _diffrn_radiation_probe item yet: codsql 'select file from data where radiation is null and radType like "%neutron%"' -NB \ \| codid2file \ \| xargs -i sh -c 'test -f {} && ( set -x; echo _diffrn_radiation_probe neutron >> {} )' Two files that had no newlines at the end were fixed manually.	7050439.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7050439.cif
3898	2010-12-09	cif/ Adding the files from the 2004-2000-RSC/ processing directory identified for redeposition. Last page numbers were restored manually from the command line.	7050439.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.	7050439.cif
19	2008-01-26	Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif \| xargs perl -i -pe 's/\r\n/\n/'	7050439.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	7050439.cif
13	2008-01-13	Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory.	7050439.cif
1	2007-11-30	Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29)	7050439.cif