Crystallography Open Database

Information card for entry 1503998

Preview

Coordinates	1503998.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H74 Cl6 O4 Se4
Calculated formula	C54 H74 Cl6 O4 Se4
SMILES	[Se]1Cc2cc(cc(C[Se]Cc3cc(cc(C[Se]Cc4cc(cc(C[Se]Cc5cc(C(C)(C)C)cc(C1)c5OC)c4OC)C(C)(C)C)c3OC)C(C)(C)C)c2OC)C(C)(C)C.ClC(Cl)Cl.ClC(Cl)Cl
Title of publication	Homoselenacalix[n]arenes.
Authors of publication	Thomas, Joice; Maes, Wouter; Robeyns, Koen; Ovaere, Margriet; Van Meervelt, Luc; Smet, Mario; Dehaen, Wim
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	14
Pages of publication	3040 - 3043
a	28.2866 ± 0.0003 Å
b	28.2866 ± 0.0003 Å
c	14.7993 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	11841.4 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	88
Hermann-Mauguin space group symbol	I 41/a :2
Hall space group symbol	-I 4ad
Residual factor for all reflections	0.0451
Residual factor for significantly intense reflections	0.0357
Weighted residual factors for significantly intense reflections	0.0931
Weighted residual factors for all reflections included in the refinement	0.1017
Goodness-of-fit parameter for all reflections included in the refinement	1.008
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1503998.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503998.cif
39254	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503998 via cif-deposit CGI script.	1503998.cif