Crystallography Open Database

Information card for entry 4104552

Preview

Coordinates	4104552.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H40 Ag Br N2 O2
Calculated formula	C25 H40 Ag Br N2 O2
SMILES	[Ag](Br)=C1N2C(OC[C@@]32[C@@H](CC[C@H](C3)C)C(C)C)=C2N1[C@]1(CO2)[C@@H](CC[C@H](C1)C)C(C)C
Title of publication	IBiox[(-)-menthyl]: A Sterically Demanding Chiral NHC Ligand
Authors of publication	Sebastian Würtz; Claudia Lohre; Roland Fröhlich; Klaus Bergander; Frank Glorius
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	8344 - 8345
a	10.6661 ± 0.0002 Å
b	12.9006 ± 0.0002 Å
c	18.6675 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	2568.63 ± 0.08 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 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 all reflections	0.079
Residual factor for significantly intense reflections	0.0463
Weighted residual factors for significantly intense reflections	0.0695
Weighted residual factors for all reflections included in the refinement	0.0784
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
178791 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/45.	4104552.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4104552.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4104552.cif
29577	2011-11-04	../uploads/cif-deposit/cod/cif Adding structures of 4104552 via cif-deposit CGI script.	4104552.cif