Crystallography Open Database

Information card for entry 4505612

Preview

Coordinates	4505612.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H62 Ce2 N28 O42 S2
Calculated formula	C50 H62 Ce2 N28 O42 S2
Title of publication	Lanthanide Ion Complexes with 2-, 3-, or 4-Sulfobenzoate and Cucurbit[6]uril
Authors of publication	Thuéry, Pierre
Journal of publication	Crystal Growth & Design
Year of publication	2012
Journal volume	12
Journal issue	3
Pages of publication	1632
a	10.5886 ± 0.0002 Å
b	12.7178 ± 0.0005 Å
c	13.8515 ± 0.0007 Å
α	72.399 ± 0.002°
β	82.545 ± 0.003°
γ	80.328 ± 0.003°
Cell volume	1746.5 ± 0.12 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	0.0495
Residual factor for significantly intense reflections	0.0364
Weighted residual factors for significantly intense reflections	0.0845
Weighted residual factors for all reflections included in the refinement	0.0885
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
179591 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/56.	4505612.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4505612.cif
51830	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 4505602, 4505603, 4505604, 4505605, 4505606, 4505607, 4505608, 4505609, 4505610, 4505611, 4505612, 4505613, 4505614 via cif-deposit CGI script.	4505612.cif