Crystallography Open Database

Information card for entry 4104943

Preview

Coordinates	4104943.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H56 Cl6 Mn N2 O2
Calculated formula	C38 H56 Cl6 Mn N2 O2
SMILES	[Mn]123(Cl)(Cl)Oc4c(cc(cc4C=[N]2[C@H]2[C@H]([N]3=Cc3c(O1)c(cc(c3)C(C)(C)C)C(C)(C)C)CCCC2)C(C)(C)C)C(C)(C)C.ClCCl.ClCCl
Title of publication	Critical Role of External Axial Ligands in Chirality Amplification of trans-Cyclohexane-1,2-diamine in Salen Complexes
Authors of publication	Takuya Kurahashi; Masahiko Hada; Hiroshi Fujii
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	12394 - 12405
a	12.628 ± 0.004 Å
b	12.917 ± 0.005 Å
c	14.498 ± 0.006 Å
α	82.04 ± 0.03°
β	73.07 ± 0.02°
γ	65.24 ± 0.02°
Cell volume	2054 ± 1.4 Å³
Cell temperature	93 K
Number of distinct elements	6
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for significantly intense reflections	0.0842
Weighted residual factors for all reflections included in the refinement	0.2474
Goodness-of-fit parameter for all reflections included in the refinement	1.093
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4104943.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4104943.cif
93859	2014-01-18	cif/4: Small fixes, mostly wrong Z-values/formulae.	4104943.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4104943.cif
30073	2011-11-09	../uploads/cif-deposit/cod/cif Adding structures of 4104943 via cif-deposit CGI script.	4104943.cif