Crystallography Open Database

Information card for entry 7113181

Preview

Coordinates	7113181.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Tetrabromo tetranonyl tetra-allyloxy Calix(4)resorcinarene
Formula	C88 H124 Br4 O8
Calculated formula	C88 H124 Br4 O8
Title of publication	Synthesis of resorcin[4]arene cavitands by ring-closing metathesis
Authors of publication	Parulekar, Sumedh N.; Muppalla, Kirankirti; Fronczek, Frank R.; Bisht, Kirpal S.
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2007
Journal issue	46
Pages of publication	4901 - 4903
a	26.966 ± 0.003 Å
b	18.963 ± 0.002 Å
c	16.2325 ± 0.0015 Å
α	90°
β	91.015 ± 0.005°
γ	90°
Cell volume	8299.3 ± 1.5 Å³
Cell temperature	90 K
Ambient diffraction temperature	90 K
Number of distinct elements	4
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	0.13
Residual factor for significantly intense reflections	0.068
Weighted residual factors for significantly intense reflections	0.136
Weighted residual factors for all reflections included in the refinement	0.158
Goodness-of-fit parameter for all reflections included in the refinement	1.015
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	7102322
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
209779 (current)	2018-08-16	cif/7/ Updating bibliography in entries 7102320-7102322, 7113179-7113181. Marking entries 7113179-7113181 as duplicates of entries 7102320-7102322.	7113181.cif
180245	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/31.	7113181.cif
113369	2014-05-12	cif/ Adding structures of 7113179, 7113180, 7113181 via cif-deposit CGI script.	7113181.cif