Crystallography Open Database

Information card for entry 7051167

Preview

Coordinates	7051167.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Formula	C12 H16 N2
Calculated formula	C12 H16 N2
SMILES	[C@@](C#N)([C@@](C#N)(C)C1CC1)(C)C1CC1
Title of publication	Conformational Analysis of Meso- and (±)- 2,3-Dicyano-2,3-Dicyclopropylbutane and 1,2-Dicyanotetracyclopropylethane
Authors of publication	Yu-Lin Lam; Ming Wah Wong; Hsing Hua Huang; Eping Liang
Journal of publication	New Journal of Chemistry
Year of publication	2001
Journal volume	25
Journal issue	10
Pages of publication	1325 - 1329
a	7.3831 ± 0.0007 Å
b	8.2193 ± 0.0008 Å
c	9.7902 ± 0.0009 Å
α	90°
β	100.292 ± 0.002°
γ	90°
Cell volume	584.55 ± 0.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for significantly intense reflections	0.0599
Weighted residual factors for significantly intense reflections	0.1817
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.	7051167.cif
301442	2025-08-04	Updating journal pages, volumes and years from the data sent by Robert McMeeking. cod/ (saulius@pterodaktilis)	7051167.cif
180065	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 7/05/11.	7051167.cif
120677	2014-07-23	cod/ (saulius@koala.ibt.lt) Adding 4906 DOIs identified by CodBot.	7051167.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7051167.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	7051167.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.	7051167.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.	7051167.cif
142	2008-02-23	20 files corrected.	7051167.cif
23	2008-01-27	Removed characters with the high-bit set from all COD CIF files, using the following commands: ff \*.cif \ \| xargs -n1 perl -ne 'print $ARGV,"\n" and last if /[\177-\377]/' \ \| tee have-high-bit-chars.lst cat have-high-bit-chars.lst \ \| xargs -t -n1 -iI sh -c 'iconv -f latin1 I \ \| utf8-to-cif \ \| perl -pe "s//\\\\/g" \ \| fold -w 79 -s > I.tmp; mv I.tmp I' Afterwards, some file were corrected manually, to remove one remaining \177 character, and to fix single-quoted lines that became too long and were folded.	7051167.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/'	7051167.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	7051167.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.	7051167.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)	7051167.cif