Crystallography Open Database

Information card for entry 2011195

2011194 << 2011195 >> 2011196

Preview

Coordinates	2011195.cif
Structure factors	2011195.hkl
Original IUCr paper	HTML
External links	ChemSpider

Structure parameters

Chemical name	4,4-dimethylaminocinnamaldehyde
Formula	C11 H13 N O
Calculated formula	C11 H13 N O
SMILES	O=C/C=C/c1ccc(N(C)C)cc1
Title of publication	A combinatorial chemistry approach to new materials for nonlinear optics. II. 4,4-Dimethylaminocinnamaldehyde and a molecular complex of 4-methoxycinnamaldehyde with 2,4-dinitroaniline
Authors of publication	Nesterov, Vladimir N.; Timofeeva, Tatiana V.; Antipin, Mikhail Yu.; Clark, Ronald D.
Journal of publication	Acta Crystallographica Section C
Year of publication	2000
Journal volume	56
Journal issue	8
Pages of publication	976 - 978
a	10.04 ± 0.006 Å
b	7.733 ± 0.003 Å
c	25.62 ± 0.013 Å
α	90°
β	90°
γ	90°
Cell volume	1989.1 ± 1.7 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.173
Residual factor for significantly intense reflections	0.123
Weighted residual factors for all reflections included in the refinement	0.257
Goodness-of-fit parameter for all reflections included in the refinement	1.141
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
277836 (current)	2022-09-14	cif/ Added space group information derived from the space group operation list using the 'cif_filter' program.	2011195.cif 2011195.hkl
277835	2022-09-14	cif/ Reordered data items using the 'cif_filter' program to ensure that future changes to the file result in a minimal number of modified lines.	2011195.cif 2011195.hkl
201957	2017-10-13	cif/2/ Marking COD entries in range 2/01 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	2011195.cif 2011195.hkl
175340	2016-01-31	cif/ hkl/ Adding hkl file for entry 2011195.	2011195.cif 2011195.hkl
175327	2016-01-31	cif/ (antanas@kurmis) Adding additional information from the original publication for entry 2011195 and updating bibliography for entries 2011194, 2011195, 5000059. Marking entry 5000059 as a duplicate of entry 2011195.	2011195.cif
125874	2014-10-25	cod/ (saulius@kolibris) Adding DOIs to 358 Acta Cryst. C CIFs, found using ISSN, volume and first page.	2011195.cif
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2011195.cif
5310	2011-01-02	cif/ Running cif_fix_enum with the core CIF dictionary on COD ranges 2, 8 and 9. Range 9 remained unchanged, and in ranges 2 and 8 there were 17309 modified files, most changes were fixes enumerator case.	2011195.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.	2011195.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/'	2011195.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	2011195.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.	2011195.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)	2011195.cif