Crystallography Open Database

Information card for entry 1504938

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Structure parameters

Formula	C50 H41 F12 N3 P4 Pd
Calculated formula	C50 H41 F12 N3 P4 Pd
Title of publication	Rapid enantiomeric excess and concentration determination using simple racemic metal complexes.
Authors of publication	Nieto, Sonia; Lynch, Vincent M.; Anslyn, Eric V.; Kim, Hyunwoo; Chin, Jik
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	22
Pages of publication	5167 - 5170
a	10.8993 ± 0.0006 Å
b	22.6591 ± 0.0012 Å
c	20.3062 ± 0.001 Å
α	90°
β	104.897 ± 0.005°
γ	90°
Cell volume	4846.4 ± 0.5 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.146
Residual factor for significantly intense reflections	0.0695
Weighted residual factors for significantly intense reflections	0.104
Weighted residual factors for all reflections included in the refinement	0.1264
Goodness-of-fit parameter for all reflections included in the refinement	1.059
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1504938.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1504938.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504938.cif
42481	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504938, 1504939 via cif-deposit CGI script.	1504938.cif