Crystallography Open Database

Information card for entry 7219338

7219337 << 7219338 >> 7219339

Preview

Coordinates	7219338.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H18 F3 O6 P W
Calculated formula	C31 H18 F3 O6 P W
SMILES	C1(c2c(cc(cc2F)F)F)O[P]1(C(c1ccccc1)(c1ccccc1)c1ccccc1)[W](C#[O])(C#[O])(C#[O])(C#[O])C#[O]
Title of publication	Surprising behaviour of M‒CO(lone pair)⋯π(arene) interactions in the solid state of fluorinated oxaphosphirane complexes
Authors of publication	Murcia-García, Cristina; Bauzá, Antonio; Schnakenburg, Gregor; Frontera, Antonio; Streubel, Rainer
Journal of publication	CrystEngComm
Year of publication	2015
Journal volume	17
Journal issue	8
Pages of publication	1769
a	10.6618 ± 0.0003 Å
b	16.0963 ± 0.0004 Å
c	16.5683 ± 0.0005 Å
α	76.9465 ± 0.0016°
β	87.9808 ± 0.0016°
γ	86.8159 ± 0.0016°
Cell volume	2764.87 ± 0.13 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0482
Residual factor for significantly intense reflections	0.0362
Weighted residual factors for significantly intense reflections	0.0852
Weighted residual factors for all reflections included in the refinement	0.0898
Goodness-of-fit parameter for all reflections included in the refinement	1.005
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
180524 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/93.	7219338.cif
133234	2015-03-06	cif/ Updating files of 7219337, 7219338, 7219339 Original log message: Adding full bibliography for 7219337--7219339.cif.	7219338.cif
130021	2015-01-22	cif/ Adding structures of 7219337, 7219338, 7219339 via cif-deposit CGI script.	7219338.cif