Crystallography Open Database

Information card for entry 4113801

Preview

Coordinates	4113801.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H32 N3 O10 P
Calculated formula	C8 H16 N2 O6.66667 P0.666667
Title of publication	Characterization of Supramolecular (H2O)18 Water Morphology and Water-Methanol (H2O)15(CH3OH)3 Clusters in a Novel Phosphorus Functionalized Trimeric Amino Acid Host
Authors of publication	Kannan Raghuraman; Kavita K. Katti; Leonard J. Barbour; Nagavarakishore Pillarsetty; Charles L. Barnes; Kattesh V. Katti
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	6955 - 6961
a	12.2838 ± 0.0007 Å
b	12.2838 ± 0.0007 Å
c	15.7572 ± 0.0014 Å
α	90°
β	90°
γ	120°
Cell volume	2059.1 ± 0.2 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	5
Space group number	173
Hermann-Mauguin space group symbol	P 63
Hall space group symbol	P 6c
Residual factor for all reflections	0.0727
Residual factor for significantly intense reflections	0.0485
Weighted residual factors for significantly intense reflections	0.1274
Weighted residual factors for all reflections included in the refinement	0.1401
Goodness-of-fit parameter for all reflections included in the refinement	1.066
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
178909 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/38.	4113801.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113801.cif
67075	2012-09-19	cif/ Adding structures of 4113801 via cif-deposit CGI script.	4113801.cif