Crystallography Open Database

Information card for entry 4118183

Preview

Coordinates	4118183.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C114 H108 F6 N12 O22 Pd2 S2
Calculated formula	C114 H108 F6 N12 O22 Pd2 S2
SMILES	c1ccc2c[n]1[Pd]13[n]4cccc(c4)COc4ccc(cc4)C(=O)c4ccc(cc4)OCc4ccc[n](c4)[Pd]([n]4cccc(c4)COc4ccc(cc4)C(=O)c4ccc(OCc5ccc[n]1c5)cc4)([n]1cccc(c1)COc1ccc(cc1)C(=O)c1ccc(OC2)cc1)[n]1cccc(c1)COc1ccc(cc1)C(=O)c1ccc(cc1)OCc1ccc[n]3c1.FC(F)(F)S(=O)(=O)[O-].N(C)(C)C=O.C(=O)N(C)C.FC(F)(F)S(=O)(=O)[O-].N(C=O)(C)C.N(C)(C)C=O
Title of publication	Anion-Directed Formation and Degradation of an Interlocked Metallohelicate
Authors of publication	Ryo Sekiya; Morihiko Fukuda; Reiko Kuroda
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	10987 - 10997
a	9.7036 ± 0.0005 Å
b	16.2275 ± 0.0017 Å
c	22.5692 ± 0.0011 Å
α	80.041 ± 0.002°
β	87.649 ± 0.006°
γ	86.36 ± 0.004°
Cell volume	3491.6 ± 0.4 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1935
Residual factor for significantly intense reflections	0.1139
Weighted residual factors for significantly intense reflections	0.3
Weighted residual factors for all reflections included in the refinement	0.3284
Goodness-of-fit parameter for all reflections included in the refinement	0.962
Diffraction radiation probe	x-ray
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
178952 (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 4/11/81.	4118183.cif
75704	2013-03-12	cif/ Adding structures of 4118183 via cif-deposit CGI script.	4118183.cif