Crystallography Open Database

Information card for entry 4509814

Preview

Coordinates	4509814.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H13 N O2
Calculated formula	C6 H13 N O2
SMILES	C(=O)(C(CCCC)[NH3+])[O-]
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	31.2955 ± 0.0009 Å
b	4.7266 ± 0.0001 Å
c	9.8803 ± 0.0003 Å
α	90°
β	91.87 ± 0.002°
γ	90°
Cell volume	1460.73 ± 0.07 Å³
Cell temperature	198 ± 2 K
Ambient diffraction temperature	198 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0475
Residual factor for significantly intense reflections	0.0449
Weighted residual factors for significantly intense reflections	0.1188
Weighted residual factors for all reflections included in the refinement	0.1226
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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.	4509814.cif
97510	2014-01-29	cif/ Adding structures of 4509814 via cif-deposit CGI script.	4509814.cif