Crystallography Open Database

Information card for entry 1507092

Preview

Coordinates	1507092.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H45 Cl N4 O2 Pd
Calculated formula	C41 H45 Cl N4 O2 Pd
SMILES	[Pd]12(Cl)[N]34[C@H](N(c5ccccc5)C(=O)[C@@H]3CCC4)c3cc(C(C)(C)C)cc(c23)[C@@H]2[N]31[C@H](C(=O)N2c1ccccc1)CCC3.Cc1ccccc1
Title of publication	Development of chiral pincer palladium complexes bearing a pyrroloimidazolone unit. Catalytic use for asymmetric Michael addition.
Authors of publication	Takenaka, Kazuhiro; Uozumi, Yasuhiro
Journal of publication	Organic letters
Year of publication	2004
Journal volume	6
Journal issue	11
Pages of publication	1833 - 1835
a	12.2613 ± 0.0005 Å
b	12.4185 ± 0.0005 Å
c	23.9133 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	3641.2 ± 0.3 Å³
Cell temperature	173.1 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for significantly intense reflections	0.023
Weighted residual factors for all reflections included in the refinement	0.06
Goodness-of-fit parameter for all reflections included in the refinement	0.94
Diffraction radiation wavelength	0.7107 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.	1507092.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1507092.cif
51669	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1507092 via cif-deposit CGI script.	1507092.cif