Crystallography Open Database

Information card for entry 4509815

Preview

Coordinates	4509815.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H13 N O2
Calculated formula	C6 H13 N O2
SMILES	[NH3+]C(C(=O)[O-])CCCC
Title of publication	The Elusive High Temperature Solid-State Structure ofd,l-Norleucine
Authors of publication	Coles, S. J.; Gelbrich, T.; Griesser, U. J.; Hursthouse, M. B.; Pitak, M.; Threlfall, T.
Journal of publication	Crystal Growth & Design
Year of publication	2009
Journal volume	9
Journal issue	11
Pages of publication	4610
a	16.513 ± 0.0008 Å
b	4.774 ± 0.0002 Å
c	9.9245 ± 0.0004 Å
α	90°
β	102.338 ± 0.003°
γ	90°
Cell volume	764.31 ± 0.06 Å³
Cell temperature	385 ± 2 K
Ambient diffraction temperature	385 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0746
Residual factor for significantly intense reflections	0.0601
Weighted residual factors for significantly intense reflections	0.1658
Weighted residual factors for all reflections included in the refinement	0.1818
Goodness-of-fit parameter for all reflections included in the refinement	1.073
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179634 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/98.	4509815.cif
97511	2014-01-29	cif/ Adding structures of 4509815 via cif-deposit CGI script.	4509815.cif