Crystallography Open Database

Information card for entry 4117852

Preview

Coordinates	4117852.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C65 H65 Cl2 Mn2 N9 O15
Calculated formula	C65 H65 Cl2 Mn2 N9 O15
SMILES	[Mn]123(Oc4ccc5ccccc5c4C=[N]2C(C)(C)C([N]3=Cc2c3ccccc3ccc2O1)(C)C)[O]=C(O[Mn]123Oc4ccc5ccccc5c4C=[N]2C(C)(C)C([N]3=Cc2c3ccccc3ccc2O1)(C)C)CC[n+]1c2nc[nH]c(N)c2nc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].OC
Title of publication	New Approach for Designing Single-Chain Magnets: Organization of Chains via Hydrogen Bonding between Nucleobases
Authors of publication	Wei-Xiong Zhang; Takuya Shiga; Hitoshi Miyasaka; Masahiro Yamashita
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	6908 - 6911
a	12.7468 ± 0.0002 Å
b	15.0237 ± 0.0002 Å
c	18.0997 ± 0.0001 Å
α	65.771 ± 0.006°
β	81.564 ± 0.008°
γ	78.308 ± 0.008°
Cell volume	3087.41 ± 0.18 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1266
Residual factor for significantly intense reflections	0.1008
Weighted residual factors for significantly intense reflections	0.2732
Weighted residual factors for all reflections included in the refinement	0.283
Goodness-of-fit parameter for all reflections included in the refinement	0.999
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178949 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/78.	4117852.cif
74978	2013-03-05	cif/ Adding structures of 4117852 via cif-deposit CGI script.	4117852.cif