Crystallography Open Database

Information card for entry 2007135

2007134 << 2007135 >> 2007136

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Coordinates	2007135.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	2,3-diiodo-2-buten-1,4-diol
Formula	C4 H6 I2 O2
Calculated formula	C4 H6 I2 O2
SMILES	OC/C(=C(/CO)I)I
Title of publication	<i>trans</i>-2,3-Diiodo-2-butene-1,4-diol
Authors of publication	Løiten, Marianne Sveaas; Bjørn Dalhus; Fjαertoft, Berit; Klaveness, Jo
Journal of publication	Acta Crystallographica Section C
Year of publication	1998
Journal volume	54
Journal issue	4
Pages of publication	555 - 557
a	13.727 ± 0.001 Å
b	13.727 ± 0.001 Å
c	8.13 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	1531.9 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	88
Hermann-Mauguin space group symbol	I 41/a :2
Hall space group symbol	-I 4ad
Residual factor for all reflections	0.0315
Residual factor for significantly intense reflections	0.0271
Weighted residual factors for all reflections	0.0531
Weighted residual factors for significantly intense reflections	0.0522
Goodness-of-fit parameter for all reflections	2.239
Goodness-of-fit parameter for significantly intense reflections	2.299
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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