Crystallography Open Database

Information card for entry 4337145

Preview

Coordinates	4337145.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C74 H104 Mn2 N5 O7
Calculated formula	C74 H104 Mn2 N5 O7
SMILES	c12c(C(C)(C)C)cc(cc1C=[N]1[C@H]3[C@H]([N]4=Cc5c(c(C(C)(C)C)cc(c5)C(C)(C)C)O[Mn]5614(O2)O[Mn]1246(O5)[N](=Cc5c(c(cc(c5)C(C)(C)C)C(C)(C)C)O2)[C@H]2[C@H]([N]1=Cc1c(c(cc(c1)C(C)(C)C)C(C)(C)C)O4)CCCC2)CCCC3)C(C)(C)C.N#CC.O
Title of publication	Di-μ-oxo Dimetal Core of Mn(IV) and Ti(IV) as a Linker Between Two Chiral Salen Complexes Leading to the Stereoselective Formation of Different M- and P-Helical Structures.
Authors of publication	Kurahashi, Takuya; Hada, Masahiko; Fujii, Hiroshi
Journal of publication	Inorganic chemistry
Year of publication	2014
Journal volume	53
Journal issue	2
Pages of publication	1070 - 1079
a	12.276 ± 0.003 Å
b	27.657 ± 0.006 Å
c	21.046 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	7145 ± 3 Å³
Cell temperature	103 K
Ambient diffraction temperature	103 K
Number of distinct elements	5
Space group number	20
Hermann-Mauguin space group symbol	C 2 2 21
Hall space group symbol	C 2c 2
Residual factor for significantly intense reflections	0.0413
Weighted residual factors for all reflections included in the refinement	0.1071
Goodness-of-fit parameter for all reflections included in the refinement	1.086
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
179474 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/71.	4337145.cif
106182	2014-03-15	cif/ Adding structures of 4337145 via cif-deposit CGI script.	4337145.cif