Crystallography Open Database

Information card for entry 1547836

Preview

Coordinates	1547836.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H34 Co Fe2 N14 O2
Calculated formula	C50 H34 Co Fe2 N14 O2
SMILES	[Fe]1([n]2c(c3[n]1cccc3)cccc2)(C#[N][Co]1([n]2ccc(c3ccccc3)cc2)([n]2ccc(c3ccccc3)cc2)([N]#C[Fe]2([n]3c(c4[n]2cccc4)cccc3)(C#N)(C#[N][Co]([n]2ccc(c3ccccc3)cc2)([n]2ccc(c3ccccc3)cc2)[N]#C[Fe]2([n]3c(c4[n]2cccc4)cccc3)(C#N)(C#[N]1)C#N)C#N)[N]#C[Fe]1([n]2c(c3[n]1cccc3)cccc2)(C#N)(C#N)C#N)(C#N)(C#N)C#N.O.O.O.O
Title of publication	Switching single chain magnet behavior <i>via</i> photoinduced bidirectional metal-to-metal charge transfer.
Authors of publication	Jiang, Wenjing; Jiao, Chengqi; Meng, Yinshan; Zhao, Liang; Liu, Qiang; Liu, Tao
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	3
Pages of publication	617 - 622
a	27.352 ± 0.012 Å
b	15.144 ± 0.007 Å
c	13.336 ± 0.006 Å
α	90°
β	116.222 ± 0.007°
γ	90°
Cell volume	4956 ± 4 Å³
Cell temperature	220 ± 2 K
Ambient diffraction temperature	220 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0763
Residual factor for significantly intense reflections	0.0496
Weighted residual factors for significantly intense reflections	0.1533
Weighted residual factors for all reflections included in the refinement	0.1695
Goodness-of-fit parameter for all reflections included in the refinement	1.07
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
228872 (current)	2019-11-17	cif/ Updating files of 1547836 Original log message: Adding full bibliography for 1547836.cif.	1547836.cif
202437	2017-10-31	cif/ Adding structures of 1547836 via cif-deposit CGI script.	1547836.cif