Crystallography Open Database

Information card for entry 4113111

Preview

Structure parameters

Formula	C36 H39 N O6
Calculated formula	C36 H39 N O6
SMILES	Oc1c2cc(OC)cc1Cc1cc(cc(Cc3cc(cc(Cc4cc(cc(C2)c4OC)C)c3O)OC)c1OC)C.CC#N
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	10.817 ± 0.002 Å
b	10.839 ± 0.002 Å
c	13.945 ± 0.003 Å
α	104.68 ± 0.03°
β	101.53 ± 0.03°
γ	92.22 ± 0.03°
Cell volume	1542.8 ± 0.6 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0603
Residual factor for significantly intense reflections	0.0499
Weighted residual factors for significantly intense reflections	0.1618
Weighted residual factors for all reflections included in the refinement	0.1671
Goodness-of-fit parameter for all reflections included in the refinement	1.189
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4113111.cif
178902	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.	4113111.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113111.cif
65532	2012-09-05	cif/ Adding structures of 4113111 via cif-deposit CGI script.	4113111.cif