Crystallography Open Database

Information card for entry 4027684

Preview

Coordinates	4027684.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C66 H106 N4 O35.72 S4
Calculated formula	C65.98 H76 N4 O35.72 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	15.794 ± 0.006 Å
b	17.349 ± 0.006 Å
c	17.438 ± 0.007 Å
α	110.905 ± 0.001°
β	113.174 ± 0.006°
γ	97.646 ± 0.004°
Cell volume	3890 ± 3 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	0.0942
Residual factor for significantly intense reflections	0.0676
Weighted residual factors for significantly intense reflections	0.1691
Weighted residual factors for all reflections included in the refinement	0.1897
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
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.	4027684.cif
81769	2013-04-16	cif/ Adding structures of 4027684 via cif-deposit CGI script.	4027684.cif