Crystallography Open Database

Information card for entry 4027682

Preview

Coordinates	4027682.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56.5 H100.25 N4.25 O38.5 S4
Calculated formula	C56.5 H60 N4.25 O38.5 S4
Title of publication	High Affinity Crown Ether Complexes in Water: Thermodynamic Analysis, Evidence of Crystallography and Binding of NAD+
Authors of publication	Ling Chen; Heng-Yi Zhang; Yu Liu
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	9766 - 9773
a	12.261 ± 0.003 Å
b	23.082 ± 0.007 Å
c	28.567 ± 0.008 Å
α	108.262 ± 0.004°
β	91.474 ± 0.003°
γ	105.118 ± 0.005°
Cell volume	7361 ± 4 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 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	0.0705
Residual factor for significantly intense reflections	0.057
Weighted residual factors for significantly intense reflections	0.1564
Weighted residual factors for all reflections included in the refinement	0.1663
Goodness-of-fit parameter for all reflections included in the refinement	1.091
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4027682.cif
81767	2013-04-16	cif/ Adding structures of 4027682 via cif-deposit CGI script.	4027682.cif