Crystallography Open Database

Information card for entry 7208554

7208553 << 7208554 >> 7208555

Preview

Coordinates	7208554.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	methyldiphenylphosphine oxide
Chemical name	methyldiphenylphosphine oxide: 1,4-diiodotetrafluorobenzene 1/1
Formula	C19 H13 F4 I2 O P
Calculated formula	C19 H13 F4 I2 O P
SMILES	Ic1c(F)c(F)c(I)c(F)c1F.P(=O)(C)(c1ccccc1)c1ccccc1
Title of publication	Switching between halogen- and hydrogen-bonding in stoichiometric variations of a cocrystal of a phosphine oxide
Authors of publication	Oh, Se Ye; Nickels, Christopher W.; Garcia, Felipe; Jones, William; Friščić, Tomislav
Journal of publication	CrystEngComm
Year of publication	2012
Journal volume	14
Journal issue	19
Pages of publication	6110
a	9.444 ± 0.0003 Å
b	10.8391 ± 0.0004 Å
c	11.7728 ± 0.0004 Å
α	111.084 ± 0.002°
β	110.207 ± 0.002°
γ	97.956 ± 0.002°
Cell volume	1006.63 ± 0.07 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 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	0.0447
Residual factor for significantly intense reflections	0.0338
Weighted residual factors for significantly intense reflections	0.0819
Weighted residual factors for all reflections included in the refinement	0.0892
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
180416 (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 7/20/85.	7208554.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7208554.cif
66488	2012-09-11	cif/ Adding structures of 7208553, 7208554, 7208555, 7208556, 7208557 via cif-deposit CGI script.	7208554.cif