Crystallography Open Database

Information card for entry 4121766

Preview

Coordinates	4121766.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60.1 H41.53 I6 N14.07 O3.23 Pd S1.8 Zn3
Calculated formula	C60.0996 H41.533 I6 N14.0666 O3.2332 Pd S1.8 Zn3
Title of publication	X-ray Snapshot Observation of Palladium-Mediated Aromatic Bromination in a Porous Complex.
Authors of publication	Ikemoto, Koki; Inokuma, Yasuhide; Rissanen, Kari; Fujita, Makoto
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	19
Pages of publication	6892 - 6895
a	27.8747 ± 0.0004 Å
b	13.78762 ± 0.00017 Å
c	45.415 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	17454.2 ± 0.4 Å³
Cell temperature	90 ± 0.1 K
Ambient diffraction temperature	90 ± 0.1 K
Number of distinct elements	8
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0717
Residual factor for significantly intense reflections	0.0616
Weighted residual factors for significantly intense reflections	0.1835
Weighted residual factors for all reflections included in the refinement	0.1917
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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