Crystallography Open Database

Information card for entry 7200269

7200268 << 7200269 >> 7200270

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Coordinates	7200269.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H22 N4 O2
Calculated formula	C22 H22 N4 O2
Title of publication	Synthesis, crystal structures and nonlinear optical properties of three TCF-based chromophores
Authors of publication	Li, Suyue; Li, Ming; Qin, Jingui; Tong, Mingliang; Chen, Xiaoming; Liu, Tao; Fu, Yang; Wu, Shuixing; Su, Zhongmin
Journal of publication	CrystEngComm
Year of publication	2009
Journal volume	11
Journal issue	4
Pages of publication	589 - 596
a	7.7958 ± 0.001 Å
b	11.5638 ± 0.0015 Å
c	12.0921 ± 0.0016 Å
α	75.457 ± 0.002°
β	74.781 ± 0.002°
γ	80.84 ± 0.002°
Cell volume	1013.1 ± 0.2 Å³
Cell temperature	292 ± 2 K
Ambient diffraction temperature	292 ± 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	0.1019
Residual factor for significantly intense reflections	0.0675
Weighted residual factors for significantly intense reflections	0.1428
Weighted residual factors for all reflections included in the refinement	0.168
Goodness-of-fit parameter for all reflections included in the refinement	1.019
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
218441 (current)	2019-09-18	cif/7/20/02/ Replaced the incorrect bibliographical reference to the original publication with a proper one in entries 7200269-7200271.	7200269.cif
180333	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/02.	7200269.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7200269.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7200269.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.	7200269.cif
1167	2010-05-13	cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19.	7200269.cif