Crystallography Open Database

Information card for entry 7152268

Preview

Coordinates	7152268.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C90 H88 Cl6 N16 O11
Calculated formula	C90 H88 Cl6 N16 O11
Title of publication	Tetrakis(methylimidazole) and tetrakis(methylimidazolium) calix[4]arenes: competitive anion binding and deprotonation.
Authors of publication	Bullough, Emma K.; Kilner, Colin A.; Little, Marc A.; Willans, Charlotte E.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2012
Journal volume	10
Journal issue	14
Pages of publication	2824 - 2829
a	10.0579 ± 0.0008 Å
b	40.788 ± 0.003 Å
c	10.7646 ± 0.0009 Å
α	90°
β	101.688 ± 0.004°
γ	90°
Cell volume	4324.5 ± 0.6 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0795
Residual factor for significantly intense reflections	0.0488
Weighted residual factors for significantly intense reflections	0.0988
Weighted residual factors for all reflections included in the refinement	0.111
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
180308 (current)	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/22.	7152268.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7152268.cif
52217	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 7152268, 7152269 via cif-deposit CGI script.	7152268.cif