Crystallography Open Database

Information card for entry 1519919

1519918 << 1519919 >> 1519920

Preview

Coordinates	1519919.cif

Structure parameters

Formula	C16 H20 N5 O8
Calculated formula	C16 H20 N5 O8
Title of publication	tri-imidazolium di-malonate
Authors of publication	Callear, Samantha K.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2008
Pages of publication	610
a	6.998 ± 0.0003 Å
b	8.379 ± 0.0003 Å
c	9.25 ± 0.0003 Å
α	116.302 ± 0.002°
β	101.825 ± 0.002°
γ	91.149 ± 0.002°
Cell volume	472.1 ± 0.03 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0628
Residual factor for significantly intense reflections	0.0447
Weighted residual factors for significantly intense reflections	0.1003
Weighted residual factors for all reflections included in the refinement	0.1109
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1519919.cif
137252	2015-05-22	cif/ Adding structures of 1519919 via cif-deposit CGI script.	1519919.cif