Crystallography Open Database

Information card for entry 1515791

Preview

Coordinates	1515791.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48.5 H29 Cl O4 P Pd0.25
Calculated formula	C48.5 H29 Cl O4 P Pd0.25
Title of publication	Asymmetric Brønsted acid catalysis in aqueous solution
Authors of publication	Rueping, Magnus; Theissmann, Thomas
Journal of publication	Chemical Science
Year of publication	2010
Journal volume	1
Journal issue	4
Pages of publication	473
a	25.774 ± 0.009 Å
b	17.105 ± 0.004 Å
c	22.731 ± 0.007 Å
α	90°
β	121.38 ± 0.02°
γ	90°
Cell volume	8555 ± 5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.4924
Residual factor for significantly intense reflections	0.2523
Weighted residual factors for significantly intense reflections	0.4892
Weighted residual factors for all reflections included in the refinement	0.6271
Goodness-of-fit parameter for all reflections included in the refinement	0.998
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
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1515791.cif
132410	2015-02-25	cod/ (robertas@burundukas) Replaced zero-length value of the tag '_chemical_name_systematic' with '?'. codsql 'select file, chemname from data \ where length(chemname) = 0' -NB \ \| perl -ne 'print $1."\n" if /\b(\d{7})\s$/' \ \| codid2file \ \| xargs perl -0777 -i -pe 's/\b_chemical_name_systematic \K \s? ( \n ; \s? \n ; \| '\'' \s '\'' \s*? ) (?=\n) /" " x8 . "?"/ixmse'	1515791.cif
112255	2014-04-30	cif/ Adding structures of 1515790, 1515791 via cif-deposit CGI script.	1515791.cif