Crystallography Open Database

Information card for entry 4508823

Preview

Coordinates	4508823.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	HY 3/159
Formula	C13 H18 N O3 P
Calculated formula	C13 H18 N O3 P
Title of publication	WhenZ‘ = 2 Is Better thanZ‘ = 1Supramolecular Centrosymmetric Hydrogen-Bonded Dimers in Chiral Systems
Authors of publication	Anderson, Kirsty M.; Afarinkia, Kamyar; Yu, Hiu-wan; Goeta, Andrés E.; Steed, Jonathan W.
Journal of publication	Crystal Growth & Design
Year of publication	2006
Journal volume	6
Journal issue	9
Pages of publication	2109
a	15.7677 ± 0.0007 Å
b	10.2895 ± 0.0005 Å
c	17.2299 ± 0.0008 Å
α	90°
β	101.886 ± 0.002°
γ	90°
Cell volume	2735.5 ± 0.2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0597
Residual factor for significantly intense reflections	0.0479
Weighted residual factors for significantly intense reflections	0.1028
Weighted residual factors for all reflections included in the refinement	0.1082
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
179624 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/88.	4508823.cif
96958	2014-01-29	cif/ Adding structures of 4508823 via cif-deposit CGI script.	4508823.cif