Crystallography Open Database

Information card for entry 1520170

1520169 << 1520170 >> 1520171

Preview

Coordinates	1520170.cif

Structure parameters

Chemical name	Oxxalic Acid & TEMED
Formula	C8 H22 N2 O6
Calculated formula	C8 H22 N2 O6
SMILES	C(=O)([O-])C(=O)[O-].C[NH+](C)CC[NH+](C)C.O.O
Title of publication	Hemitetramethylethylenediamine hemioxalate hydrate
Authors of publication	Callear, Samantha K.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2008
Pages of publication	491
a	7.555 ± 0.0003 Å
b	10.918 ± 0.0004 Å
c	8.117 ± 0.0002 Å
α	90°
β	111.565 ± 0.002°
γ	90°
Cell volume	622.67 ± 0.04 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.0373
Residual factor for significantly intense reflections	0.0323
Weighted residual factors for significantly intense reflections	0.0793
Weighted residual factors for all reflections included in the refinement	0.0821
Goodness-of-fit parameter for all reflections included in the refinement	1.081
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
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.	1520170.cif
137617	2015-06-01	cif/ Adding structures of 1520170 via cif-deposit CGI script.	1520170.cif