Crystallography Open Database

Information card for entry 4027683

Preview

Coordinates	4027683.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H80 N4 O28 S4
Calculated formula	C60 H80 N4 O28 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	14.067 ± 0.003 Å
b	31.391 ± 0.006 Å
c	14.279 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	6305 ± 2 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	5
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0441
Residual factor for significantly intense reflections	0.0413
Weighted residual factors for significantly intense reflections	0.1031
Weighted residual factors for all reflections included in the refinement	0.1052
Goodness-of-fit parameter for all reflections included in the refinement	1.086
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
178455 (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 4/02/76.	4027683.cif
81768	2013-04-16	cif/ Adding structures of 4027683 via cif-deposit CGI script.	4027683.cif