Crystallography Open Database

Information card for entry 1507494

Preview

Coordinates	1507494.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H60 O14 S4
Calculated formula	C48 H60 O14 S4
Title of publication	A Unique Spherical Molecular Host withD2dSymmetry. A Novel Intramolecular Kinetic Equilibrium in Metal Ion Complexation between Two Crown Ethers
Authors of publication	Xu, Jianwei; Lai, Yee-Hing; He, Chaobin
Journal of publication	Organic Letters
Year of publication	2002
Journal volume	4
Journal issue	22
Pages of publication	3911
a	13.0945 ± 0.0001 Å
b	19.8439 ± 0.0001 Å
c	18.6198 ± 0.0003 Å
α	90°
β	96.158 ± 0.001°
γ	90°
Cell volume	4810.36 ± 0.09 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1245
Residual factor for significantly intense reflections	0.076
Weighted residual factors for significantly intense reflections	0.1283
Weighted residual factors for all reflections included in the refinement	0.1478
Goodness-of-fit parameter for all reflections included in the refinement	1.158
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1507494.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1507494.cif
54193	2012-04-21	cif/ Adding structures of 1507494 via cif-deposit CGI script.	1507494.cif