Crystallography Open Database

Information card for entry 7001043

Preview

Coordinates	7001043.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H64 O4
Calculated formula	C56 H64 O4
SMILES	c12c(c(cc(c1)C(C)(C)C)Cc1c(c(cc(c1)C(C)(C)C)Cc1c(c(cc(c1)C(C)(C)C)Cc1c(c(cc(c1)C(C)(C)C)C2)OCC#C)OCC#C)OCC#C)OCC#C
Title of publication	Synthesis of mono-, di- and tetra-alkyne functionalized calix[4]arenes: Reactions of these multipodal ligands with dicobalt octacarbonyl to give complexes which contain up to eight cobalt atoms
Authors of publication	Chetcuti, Michael J.; Devoille, Aline M. J.; Othman, Amel Ben; Souane, Rachid; Thuéry, Pierre; Vicens, Jacques
Journal of publication	Dalton Transactions
Year of publication	2009
Journal issue	16
Pages of publication	2999 - 3008
a	20.2796 ± 0.0016 Å
b	20.2796 ± 0.0016 Å
c	11.3604 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	4672.1 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	88
Hermann-Mauguin space group symbol	I 41/a :2
Hall space group symbol	-I 4ad
Residual factor for all reflections	0.0897
Residual factor for significantly intense reflections	0.064
Weighted residual factors for significantly intense reflections	0.1772
Weighted residual factors for all reflections included in the refinement	0.1924
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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
179688 (current)	2016-03-24	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/10.	7001043.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7001043.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7001043.cif
1143	2010-05-03	cif/7/ Adding CIFs from Dalton-Trans-2009/ deposition.	7001043.cif