Crystallography Open Database

Information card for entry 1563818

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Structure parameters

Chemical name	Diethyl [(2,5-diiodo-4-methylphenyl)methyl]phosphonate
Formula	C12 H17 I2 O3 P
Calculated formula	C12 H17 I2 O3 P
SMILES	Ic1c(cc(I)c(c1)C)CP(=O)(OCC)OCC
Title of publication	Diethyl [(2,5-diiodo-4-methylphenyl)methyl]phosphonate
Authors of publication	Schollmeyer, Dieter; Sadovski, Oleg; Detert, Heiner
Journal of publication	IUCrData
Year of publication	2021
Journal volume	6
Journal issue	6
Pages of publication	x210654
a	7.4909 ± 0.0006 Å
b	10.9201 ± 0.0009 Å
c	20.472 ± 0.0017 Å
α	89.07 ± 0.007°
β	80.799 ± 0.006°
γ	71.451 ± 0.006°
Cell volume	1566.1 ± 0.2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1265
Residual factor for significantly intense reflections	0.0754
Weighted residual factors for significantly intense reflections	0.1534
Weighted residual factors for all reflections included in the refinement	0.1857
Goodness-of-fit parameter for all reflections included in the refinement	1.085
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
266844 (current)	2021-07-01	cif/ hkl/ Adding structures of 1563818 via cif-deposit CGI script.	1563818.cif 1563818.hkl