Crystallography Open Database

Information card for entry 7052818

Preview

Coordinates	7052818.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46.04 H42.59 Cl2.87 N2.54 O10
Calculated formula	C46.043 H42.586 Cl2.871 N2.543 O10
Title of publication	Extending the family of heteroditopic calix[4]diquinone receptors for cooperative AND ion-pair recognition
Authors of publication	McConnell, Anna J.; Serpell, Christopher J.; Beer, Paul D.
Journal of publication	New Journal of Chemistry
Year of publication	2012
Journal volume	36
Journal issue	1
Pages of publication	102
a	11.503 ± 0.0003 Å
b	13.4039 ± 0.0004 Å
c	14.5562 ± 0.0005 Å
α	76.3517 ± 0.0014°
β	82.0783 ± 0.0015°
γ	81.4218 ± 0.0014°
Cell volume	2144.24 ± 0.11 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 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	0.1077
Residual factor for significantly intense reflections	0.0656
Weighted residual factors for all reflections	0.1747
Weighted residual factors for significantly intense reflections	0.1499
Weighted residual factors for all reflections included in the refinement	0.1747
Goodness-of-fit parameter for all reflections included in the refinement	1.0028
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
180082 (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 7/05/28.	7052818.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7052818.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7052818.cif
33516	2012-02-12	../uploads/cif-deposit/cod/cif Adding structures of 7052817, 7052818, 7052819, 7052820 via cif-deposit CGI script.	7052818.cif