Crystallography Open Database

Information card for entry 7202900

7202899 << 7202900 >> 7202901

Preview

Coordinates	7202900.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H21 F6 N2 O0 P
Calculated formula	C21 H21 F6 N2 P
SMILES	[P](F)(F)(F)(F)(F)[F-].N(C)(C)c1ccc(cc1)/C=C/c1cc[n+](cc1)c1ccccc1
Title of publication	Polymorphism, crystal growth and characterization of an organic nonlinear optical material: DAPSH
Authors of publication	Ruiz, Blanca; Coe, Benjamin J.; Gianotti, Reto; Gramlich, Volker; Jazbinsek, Mojca; Günter, Peter
Journal of publication	CrystEngComm
Year of publication	2007
Journal volume	9
Journal issue	9
Pages of publication	772
a	23.264 ± 0.002 Å
b	7.6256 ± 0.001 Å
c	35.89 ± 0.004 Å
α	90°
β	105.85 ± 0.009°
γ	90°
Cell volume	6124.9 ± 1.2 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.3874
Residual factor for significantly intense reflections	0.1553
Weighted residual factors for significantly intense reflections	0.3409
Weighted residual factors for all reflections included in the refinement	0.4715
Goodness-of-fit parameter for all reflections included in the refinement	0.969
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
180360 (current)	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 7/20/29.	7202900.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7202900.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7202900.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.	7202900.cif
1188	2010-06-06	cif/{1,7}/ Adding CIFs from Miguel-Quiros-2010_05, New-J-Chem-2007, Org-Biomol-Chem-2007 and RSC-2007 data extraction directories.	7202900.cif