Crystallography Open Database

Information card for entry 7011902

7011901 << 7011902 >> 7011903

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Coordinates	7011902.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H39 N3 O6 Pd S
Calculated formula	C27 H39 N3 O6 Pd S
Title of publication	Transformation of sulfur dioxide to sulfate at a palladium centre
Authors of publication	MacLean, Elizabeth J.; Robinson, Richard I.; Teat, Simon J.; Wilson, Claire; Woodward, Simon
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	2002
Journal issue	18
Pages of publication	3518
a	13.79 ± 0.005 Å
b	19.148 ± 0.006 Å
c	10.992 ± 0.004 Å
α	90°
β	95.117 ± 0.008°
γ	90°
Cell volume	2890.9 ± 1.7 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0709
Residual factor for significantly intense reflections	0.0593
Weighted residual factors for significantly intense reflections	0.149
Weighted residual factors for all reflections included in the refinement	0.1563
Goodness-of-fit parameter for all reflections included in the refinement	1.053
Diffraction radiation wavelength	0.6942 Å
Diffraction radiation type	Synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
213973 (current)	2019-03-05	cod/ Removed potentially copyrighted or irrelevant data items from 1289 entries.	7011902.cif
179823	2016-03-25	cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/19.	7011902.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7011902.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7011902.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7011902.cif