Crystallography Open Database

Information card for entry 4113110

Preview

Coordinates	4113110.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H40 O4
Calculated formula	C44 H40 O4
Title of publication	A New Convergent Strategy for the Synthesis of Calixarenes via a Triple Annulation of Fischer Carbene Complexes
Authors of publication	Vijay Gopalsamuthiram; William D. Wulff
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	13936 - 13937
a	12.899 ± 0.003 Å
b	16.405 ± 0.003 Å
c	15.888 ± 0.003 Å
α	90°
β	97.61 ± 0.03°
γ	90°
Cell volume	3332.4 ± 1.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
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	0.1374
Residual factor for significantly intense reflections	0.054
Weighted residual factors for significantly intense reflections	0.089
Weighted residual factors for all reflections included in the refinement	0.1111
Goodness-of-fit parameter for all reflections included in the refinement	0.997
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
178902 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/31.	4113110.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113110.cif
65531	2012-09-05	cif/ Adding structures of 4113110 via cif-deposit CGI script.	4113110.cif