Crystallography Open Database

Information card for entry 7052639

Preview

Coordinates	7052639.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C112 H206 K4 O103
Calculated formula	C112 H156 K4 O103
Title of publication	Inclusion of potassium 4,4′-biphenyldicarboxylate into β-cyclodextrin: the design and synthesis of an organic secondary building unit
Authors of publication	Fernandes, José A.; Paz, Filipe A. Almeida; Braga, Susana S.; Ribeiro-Claro, Paulo J. A.; Rocha, João
Journal of publication	New Journal of Chemistry
Year of publication	2011
Journal volume	35
Journal issue	6
Pages of publication	1280
a	14.9804 ± 0.0015 Å
b	15.6008 ± 0.0015 Å
c	19.252 ± 0.002 Å
α	84.728 ± 0.003°
β	75.56 ± 0.003°
γ	75.295 ± 0.003°
Cell volume	4212.5 ± 0.7 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.2978
Residual factor for significantly intense reflections	0.1384
Weighted residual factors for significantly intense reflections	0.2808
Weighted residual factors for all reflections included in the refinement	0.3097
Goodness-of-fit parameter for all reflections included in the refinement	2.075
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
180080 (current)	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/26.	7052639.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7052639.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7052639.cif
23551	2011-08-09	../uploads/cif-deposit/cod/cif Adding structures of 7052639, 7052640 via cif-deposit CGI script.	7052639.cif