Crystallography Open Database

Information card for entry 7051116

Preview

Coordinates	7051116.cif
Original paper (by DOI)	HTML
External links	ChemSpider

Structure parameters

Formula	C12 H22 N2
Calculated formula	C12 H22 N2
SMILES	[nH]1ncc(c1CC(C)(C)C)C(C)(C)C
Title of publication	The molecular structure of 4-tert-butylpyrazoles in the solid state and in solution: an X-ray, NMR and calorimetric study of the buttressing effect of a 4-tert-butyl substituent
Authors of publication	Trofimenko, Swiatoslaw; Rheingold, Arnold L.; Liable-Sands, Louise M.; María Claramunt, Rosa; López, Concepción; Dolores Santa María, María; Elguero, Jose
Journal of publication	New Journal of Chemistry
Year of publication	2001
Journal volume	25
Journal issue	6
Pages of publication	819
a	18.9969 ± 0.001 Å
b	18.9969 ± 0.001 Å
c	13.3498 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	4817.7 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	88
Hermann-Mauguin space group symbol	I 41/a :2
Hall space group symbol	-I 4ad
Residual factor for all reflections	0.1141
Residual factor for significantly intense reflections	0.0609
Weighted residual factors for significantly intense reflections	0.1123
Weighted residual factors for all reflections included in the refinement	0.1388
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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
202017 (current)	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.	7051116.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.	7051116.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7051116.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7051116.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.	7051116.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.	7051116.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.	7051116.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.	7051116.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/'	7051116.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	7051116.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.	7051116.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)	7051116.cif