Crystallography Open Database

Information card for entry 4510017

Preview

Coordinates	4510017.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H18 N6 O6.5 P
Calculated formula	C13 H18 N6 O6.5 P
SMILES	P(=O)([O-])(O)O.O.O=C(N/N=C/c1ncccc1)N/N=C/c1[nH+]cccc1.O
Title of publication	Pyridine‒Urea-Based Anion Receptor: Formation of Cyclic Sulfate‒Water Hexamer and Dihydrogen Phosphate‒Water Trimer in Hydrophobic Environment
Authors of publication	Hoque, Md. Najbul; Basu, Arghya; Das, Gopal
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	1
Pages of publication	6
a	9.009 ± 0.002 Å
b	14.1152 ± 0.0017 Å
c	15.276 ± 0.004 Å
α	116.185 ± 0.017°
β	97.676 ± 0.019°
γ	93.033 ± 0.014°
Cell volume	1713.9 ± 0.7 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1316
Residual factor for significantly intense reflections	0.0825
Weighted residual factors for significantly intense reflections	0.247
Weighted residual factors for all reflections included in the refinement	0.3407
Goodness-of-fit parameter for all reflections included in the refinement	1.068
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
179647 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/00.	4510017.cif
169888	2015-10-30	cif/4 Fixing Z values and formulae	4510017.cif
104180	2014-03-10	cif/ Adding structures of 4510016, 4510017, 4510018 via cif-deposit CGI script.	4510017.cif