Crystallography Open Database

Information card for entry 4102028

4102027 << 4102028 >> 4102029

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Coordinates	4102028.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C119.52 H156.96 N52.56 O94.8 Pd6
Calculated formula	C119.52 H156.96 N52.56 O94.804 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	26.313 ± 0.004 Å
b	26.313 ± 0.004 Å
c	31.709 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	21954 ± 6 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	0.1495
Residual factor for significantly intense reflections	0.0684
Weighted residual factors for significantly intense reflections	0.1842
Weighted residual factors for all reflections included in the refinement	0.2501
Goodness-of-fit parameter for all reflections included in the refinement	1.006
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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