Crystallography Open Database

Information card for entry 4510114

Preview

Coordinates	4510114.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H13 N3 O3
Calculated formula	C6 H13 N3 O3
SMILES	O=C([O-])[C@@H]([NH3+])CCCNC(=O)N
Title of publication	On the Polymorphism ofl-Citrulline: Crystal Structure and Characterization of the Orthorhombic δ Form
Authors of publication	Allouchi, Hassan; Nicolaï, Béatrice; Barrio, Maria; Céolin, René; Mahé, Nathalie; Tamarit, Josep-Lluís; Do, Bernard; Rietveld, Ivo B.
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	3
Pages of publication	1279
a	14.895 ± 0.005 Å
b	9.852 ± 0.002 Å
c	5.353 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	785.5 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0661
Residual factor for significantly intense reflections	0.0469
Weighted residual factors for significantly intense reflections	0.1144
Weighted residual factors for all reflections included in the refinement	0.1333
Goodness-of-fit parameter for all reflections included in the refinement	1.089
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4510114.cif
106334	2014-03-15	cif/ Adding structures of 4510114 via cif-deposit CGI script.	4510114.cif