Crystallography Open Database

Information card for entry 4102029

4102028 << 4102029 >> 4102030

Preview

Coordinates	4102029.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C132 H173 N48.9 O92.89 Pd6
Calculated formula	C132 H173 N48.9 O92.884 Pd6
Title of publication	Naphthalene Diels-Alder in a Self-Assembled Molecular Flask
Authors of publication	Takashi Murase; Shinnosuke Horiuchi; Makoto Fujita
Journal of publication	Journal of the American Chemical Society
Year of publication	2010
Journal volume	132
Pages of publication	2866 - 2867
a	26.222 ± 0.003 Å
b	26.222 ± 0.003 Å
c	31.65 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	21762 ± 5 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 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	0.1109
Residual factor for significantly intense reflections	0.0655
Weighted residual factors for significantly intense reflections	0.1725
Weighted residual factors for all reflections included in the refinement	0.2122
Goodness-of-fit parameter for all reflections included in the refinement	1.068
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4102029.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4102029.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4102029.cif
24848	2011-09-07	../uploads/cif-deposit/cod/cif Adding structures of 4102029 via cif-deposit CGI script.	4102029.cif