Crystallography Open Database

Information card for entry 2203222

2203221 << 2203222 >> 2203223

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Coordinates	Coordinates are not available: file is not found.
Structure factors	2203222.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	2,5,6-trichloro-4-iodoisophthalonitrile
Formula	C8 Cl3 I N2
Calculated formula	C8 Cl3 I N2
SMILES	N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)I
Title of publication	2,5,6-Trichloro-4-iodoisophthalonitrile
Authors of publication	Britton, Doyle
Journal of publication	Acta Crystallographica Section E
Year of publication	2004
Journal volume	60
Journal issue	2
Pages of publication	o184 - o186
a	6.3657 ± 0.0016 Å
b	6.3657 ± 0.0016 Å
c	52.125 ± 0.013 Å
α	90°
β	90°
γ	90°
Cell volume	2112.2 ± 0.9 Å³
Cell temperature	297 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	96
Hermann-Mauguin space group symbol	P 43 21 2
Hall space group symbol	P 4nw 2abw
Residual factor for all reflections	0.069
Residual factor for significantly intense reflections	0.05
Weighted residual factors for significantly intense reflections	0.092
Weighted residual factors for all reflections included in the refinement	0.095
Goodness-of-fit parameter for all reflections included in the refinement	1.16
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	Yes

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