Crystallography Open Database

Information card for entry 4503906

Preview

Coordinates	4503906.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H19 F3 O7 S
Calculated formula	C19 H19 F3 O7 S
SMILES	[O+](=c1cc(OC)c2c(OC)ccc3ccc(OC)c1c23)CC.S(=O)(=O)([O-])C(F)(F)F
Title of publication	The First Electronically Stabilized Phenalenyl Radical: Effect of Substituents on Solution Chemistry and Solid-State Structure
Authors of publication	Beer, Leanne; Mandal, Swadhin K.; Reed, Robert W.; Oakley, Richard T.; Tham, Fook S.; Donnadieu, Bruno; Haddon, Robert C.
Journal of publication	Crystal Growth & Design
Year of publication	2007
Journal volume	7
Journal issue	4
Pages of publication	802
a	6.8413 ± 0.0007 Å
b	22.006 ± 0.002 Å
c	12.6487 ± 0.0013 Å
α	90°
β	93.252 ± 0.002°
γ	90°
Cell volume	1901.2 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0549
Residual factor for significantly intense reflections	0.0501
Weighted residual factors for significantly intense reflections	0.1335
Weighted residual factors for all reflections included in the refinement	0.1378
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
179574 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/39.	4503906.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4503906.cif
44805	2012-03-20	../uploads/cif-deposit/cod/cif Adding structures of 4503906 via cif-deposit CGI script.	4503906.cif