Crystallography Open Database

Information card for entry 2102615

Preview

Coordinates	2102615.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	L-Isoleucyl-L-isoleucine nitrate
Formula	C13.08 H25 N3 O6
Calculated formula	C13.081 H25 N3 O6
Title of publication	A crystallographic titration of the dipeptide <small>L</small>-isoleucyl-<small>L</small>-isoleucine
Authors of publication	Görbitz, Carl Henrik
Journal of publication	Acta Crystallographica Section B
Year of publication	2004
Journal volume	60
Journal issue	5
Pages of publication	569 - 577
a	16.0682 ± 0.0006 Å
b	16.0682 ± 0.0006 Å
c	11.5317 ± 0.0009 Å
α	90°
β	90°
γ	120°
Cell volume	2578.4 ± 0.2 Å³
Cell temperature	105 ± 2 K
Ambient diffraction temperature	105 ± 2 K
Number of distinct elements	4
Space group number	152
Hermann-Mauguin space group symbol	P 31 2 1
Hall space group symbol	P 31 2"
Residual factor for all reflections	0.1079
Residual factor for significantly intense reflections	0.0682
Weighted residual factors for significantly intense reflections	0.1612
Weighted residual factors for all reflections included in the refinement	0.1808
Goodness-of-fit parameter for all reflections included in the refinement	1.058
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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