Crystallography Open Database

Information card for entry 1520235

1520234 << 1520235 >> 1520236

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Coordinates	1520235.cif

Structure parameters

Chemical name	Adipic acid & morpholine
Formula	C14 H28 N2 O6
Calculated formula	C14 H28 N2 O6
SMILES	[O-]C(=O)CCCCC(=O)[O-].O1CC[NH2+]CC1.O1CC[NH2+]CC1
Title of publication	Dimorpholinium adipate
Authors of publication	Callear, Samantha K.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2008
Pages of publication	465
a	5.8219 ± 0.0003 Å
b	7.4643 ± 0.0006 Å
c	9.8058 ± 0.0007 Å
α	79.046 ± 0.003°
β	77.621 ± 0.004°
γ	81.676 ± 0.004°
Cell volume	406.22 ± 0.05 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	0.1755
Residual factor for significantly intense reflections	0.1403
Weighted residual factors for significantly intense reflections	0.3577
Weighted residual factors for all reflections included in the refinement	0.3773
Goodness-of-fit parameter for all reflections included in the refinement	1.118
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.	1520235.cif
137854	2015-06-04	cif/ Adding structures of 1520235 via cif-deposit CGI script.	1520235.cif