Crystallography Open Database

Information card for entry 2006609

2006608 << 2006609 >> 2006610

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Original IUCr paper	HTML

Structure parameters

Common name	Dimethyl 2-iodobenzoylphosphonate
Chemical name	2-iodobenzoylphosphonic acid dimethyl ester
Formula	C9 H10 I O4 P
Calculated formula	C9 H10 I O4 P
SMILES	Ic1c(C(=O)P(=O)(OC)OC)cccc1
Title of publication	Dimethyl 2-Iodobenzoylphosphonate, an Unusual Example of a Crystalline α-Ketophosphonate
Authors of publication	Griffiths, D. Vaughan; Harris, Jayne E.; Miller, John R.
Journal of publication	Acta Crystallographica Section C
Year of publication	1997
Journal volume	53
Journal issue	10
Pages of publication	1462 - 1464
a	7.642 ± 0.004 Å
b	19.928 ± 0.008 Å
c	8.388 ± 0.004 Å
α	90°
β	113.23 ± 0.02°
γ	90°
Cell volume	1173.8 ± 1 Å³
Cell temperature	291 ± 1 K
Ambient diffraction temperature	291 ± 1 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0424
Residual factor for significantly intense reflections	0.0335
Weighted residual factors for all reflections	0.0966
Weighted residual factors for significantly intense reflections	0.0906
Goodness-of-fit parameter for all reflections	1.147
Goodness-of-fit parameter for significantly intense reflections	1.173
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

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