Crystallography Open Database

Information card for entry 7203226

7203225 << 7203226 >> 7203227

Preview

Coordinates	7203226.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H20 F N O
Calculated formula	C22 H17 F N O
SMILES	C1N(c2ccc(F)cc2)C(c2c(cc(cc2)OC)C1)c1ccccc1
Title of publication	Organic fluorine as crystal engineering tool: Evidence from packing features in fluorine substituted isoquinolines
Authors of publication	Choudhury, Angshuman Roy; Row, Tayur N. Guru
Journal of publication	CrystEngComm
Year of publication	2006
Journal volume	8
Journal issue	3
Pages of publication	265
a	15.952 ± 0.004 Å
b	17.98 ± 0.004 Å
c	6.0391 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	1732.1 ± 0.7 Å³
Cell temperature	100 ± 0.2 K
Ambient diffraction temperature	100 ± 0.2 K
Number of distinct elements	5
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.1171
Residual factor for significantly intense reflections	0.0842
Weighted residual factors for significantly intense reflections	0.2209
Weighted residual factors for all reflections included in the refinement	0.2455
Goodness-of-fit parameter for all reflections included in the refinement	0.982
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
180363 (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 7/20/32.	7203226.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7203226.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7203226.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7203226.cif