Crystallography Open Database

Information card for entry 7050147

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Coordinates	7050147.cif
Original paper (by DOI)	HTML
External links	ChemSpider

Structure parameters

Common name	heptanoic acid
Chemical name	heptanoic acid
Formula	C7 H14 O2
Calculated formula	C7 H14 O2
SMILES	OC(=O)CCCCCC
Title of publication	On the crystal structures and melting point alternation of the n-alkyl carboxylic acidsElectronic supplementary information (ESI) available: crystallographic data for C6?C15 in tabular and .cif format, full details of temperature calibration and density measurement, packing coefficients and lattice binding energies, formal definitions of the orthogonal cells, details of all projections and measurements of all geometric parameters referred to in the text. See http://www.rsc.org/suppdata/nj/b3/b307208h/
Authors of publication	Bond, Andrew D.
Journal of publication	New Journal of Chemistry
Year of publication	2004
Journal volume	28
Journal issue	1
Pages of publication	104
a	16.0089 ± 0.0015 Å
b	5.0764 ± 0.0004 Å
c	10.1589 ± 0.0007 Å
α	90°
β	92.864 ± 0.003°
γ	90°
Cell volume	824.56 ± 0.12 Å³
Cell temperature	230 ± 2 K
Ambient diffraction temperature	230 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.101
Residual factor for significantly intense reflections	0.0624
Weighted residual factors for significantly intense reflections	0.1569
Weighted residual factors for all reflections included in the refinement	0.1855
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
213973 (current)	2019-03-05	cod/ Removed potentially copyrighted or irrelevant data items from 1289 entries.	7050147.cif
202017	2017-10-14	cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	7050147.cif
180055	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 7/05/01.	7050147.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7050147.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7050147.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.	7050147.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.	7050147.cif
853	2009-11-16	cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion.	7050147.cif
720	2009-05-13	cod/cif/: Adding loop_ token in front of the _publ_author_name tag in all COD entries where _publ_author_name was not in a loop (this tag is loop-mandatory).	7050147.cif
163	2008-02-24	29 files corrected.	7050147.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/'	7050147.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	7050147.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.	7050147.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)	7050147.cif