Crystallography Open Database

Information card for entry 4001602

Preview

Coordinates	4001602.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42.33 H52.67 Br Cl0.67 N O3
Calculated formula	C42 H52 Br N O3
Title of publication	Exploring Phase-Transfer Catalysis with Molecular Dynamics and 3D/4D Quantitative Structure−Selectivity Relationships
Authors of publication	Melville, James L.; Lovelock, Kevin R. J.; Wilson, Claire; Allbutt, Bryan; Burke, Edmund K.; Lygo, Barry; Hirst, Jonathan D.
Journal of publication	Journal of Chemical Information and Modeling
Year of publication	2005
Journal volume	45
Journal issue	4
Pages of publication	971
a	16.4176 ± 0.0009 Å
b	16.4176 Å
c	77.83 ± 0.004 Å
α	90°
β	90°
γ	120°
Cell volume	18167.6 ± 1.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	170
Hermann-Mauguin space group symbol	P 65
Hall space group symbol	P 65
Residual factor for all reflections	0.1964
Residual factor for significantly intense reflections	0.0923
Weighted residual factors for significantly intense reflections	0.2454
Weighted residual factors for all reflections included in the refinement	0.2839
Goodness-of-fit parameter for all reflections included in the refinement	0.968
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178377 (current)	2016-03-21	cif/4/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/00.	4001602.cif
120073	2014-07-11	Adding DOIs to range 4/00 structures.	4001602.cif
50235	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 4001602 via cif-deposit CGI script.	4001602.cif