Crystallography Open Database

Information card for entry 1520678

1520677 << 1520678 >> 1520679

Preview

Coordinates	1520678.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H13 N5 O6
Calculated formula	C11 N5 O6
SMILES	O=C([O-])[C@@H]([NH3+])Cc1[nH]c[nH+]c1.O=C([O-])c1[nH]c[nH+]c1C(=O)[O-]
Title of publication	Cocrystallizing Agents for Amino Acids. II. The Crystal Structures of L-Histidine.4,5-Imidazoledicarboxylic Acid (1:1) and L-Lysine.4,5- Imidazoledicarboxylic Acid (1:1)
Authors of publication	Gorbitz, Carl Henrik; Husdal, Johanne
Journal of publication	Acta Chemica Scandinavica
Year of publication	1998
Journal volume	52
Pages of publication	218 - 226
a	8.921 ± 0.002 Å
b	6.656 ± 0.001 Å
c	12.04 ± 0.002 Å
α	90°
β	110.19 ± 0.01°
γ	90°
Cell volume	671 ± 0.2 Å³
Ambient diffraction temperature	120 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 significantly intense reflections	0.035
Weighted residual factors for significantly intense reflections	0.041
Goodness-of-fit parameter for all reflections included in the refinement	2.16
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1520678.cif
139673	2015-06-26	cif/ Adding structures of 1520678 via cif-deposit CGI script.	1520678.cif