Crystallography Open Database

Information card for entry 1508370

Preview

Coordinates	1508370.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C5 H19.47 N2 O5.24 P
Calculated formula	C5 H19.46 N2 O5.23 P
Title of publication	Supramolecular Hydrogen-Bond Motifs in Chiral and Racemic Molecular Salts: A Comparison of (S)-2-Methyl Piperizinium Hydrogen Phosphite Monohydrate, C5H14N2·HPO3·H2O and (R,S)-2-Methyl Piperizinium Hydrogen Phosphite 2.23 Hydrate, C5H14N2·HPO3·2.23H2O
Authors of publication	Harrison, William T. A.
Journal of publication	Crystals
Year of publication	2011
Journal volume	1
Journal issue	4
Pages of publication	236 - 243
a	31.075 ± 0.002 Å
b	31.075 ± 0.002 Å
c	6.1875 ± 0.0004 Å
α	90°
β	90°
γ	120°
Cell volume	5174.5 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.0835
Residual factor for significantly intense reflections	0.0444
Weighted residual factors for significantly intense reflections	0.097
Weighted residual factors for all reflections included in the refinement	0.1072
Goodness-of-fit parameter for all reflections included in the refinement	0.928
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
211332 (current)	2018-10-05	cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter.	1508370.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1508370.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1508370.cif
68910	2012-11-24	cif/ Adding structures of 1508370 via cif-deposit CGI script.	1508370.cif