Crystallography Open Database

Information card for entry 2004998

2004997 << 2004998 >> 2004999

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Structure parameters

Chemical name	L-isoleucine
Formula	C6 H13 N O2
Calculated formula	C6 H13 N O2
Title of publication	L-Isoleucine, Redetermination at 120 K
Authors of publication	Görbitz, Carl Henrik; Dalhus, Bjørn
Journal of publication	Acta Crystallographica Section C
Year of publication	1996
Journal volume	52
Journal issue	6
Pages of publication	1464 - 1466
a	9.681 ± 0.005 Å
b	5.301 ± 0.003 Å
c	13.956 ± 0.006 Å
α	90°
β	96.16 ± 0.04°
γ	90°
Cell volume	712.1 ± 0.6 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0717
Residual factor for significantly intense reflections	0.0524
Weighted residual factors for all reflections	0.1316
Weighted residual factors for significantly intense reflections	0.1223
Goodness-of-fit parameter for all reflections	1.009
Goodness-of-fit parameter for significantly intense reflections	1.065
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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