Crystallography Open Database

Information card for entry 4027799

Preview

Coordinates	4027799.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C92 H110 N30 O28 P4 Zn4
Calculated formula	C92 H110 N30 O28 P4 Zn4
Title of publication	Introducing Ligand-Based Hydrogen Bond Donors to a Receptor: Both Selectivity and Binding Affinity for Anion Recognition in Water Can Be Improved
Authors of publication	Feihu Huang; Chen Cheng; Guoqiang Feng
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	11405 - 11408
a	12.6347 ± 0.0019 Å
b	13.4144 ± 0.0019 Å
c	18.718 ± 0.003 Å
α	92.426 ± 0.003°
β	103.155 ± 0.002°
γ	104.145 ± 0.003°
Cell volume	2979.4 ± 0.8 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.098
Residual factor for significantly intense reflections	0.0693
Weighted residual factors for significantly intense reflections	0.1964
Weighted residual factors for all reflections included in the refinement	0.2155
Goodness-of-fit parameter for all reflections included in the refinement	0.997
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
178456 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/77.	4027799.cif
81885	2013-04-17	cif/ Adding structures of 4027799 via cif-deposit CGI script.	4027799.cif