Crystallography Open Database

Information card for entry 7224553

Preview

Coordinates	7224553.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H39 Cl4 Fe N2
Calculated formula	C34 H39 Cl4 Fe N2
SMILES	[NH+]([C@H]1[C@H](N(Cc2ccccc2)Cc2ccccc2)CCCC1)(Cc1ccccc1)Cc1ccccc1.[Fe](Cl)(Cl)(Cl)[Cl-].[NH+]([C@@H]1[C@@H](N(Cc2ccccc2)Cc2ccccc2)CCCC1)(Cc1ccccc1)Cc1ccccc1.[Fe](Cl)(Cl)(Cl)[Cl-]
Title of publication	Exploiting polymorphism in second sphere coordination: thermal transformation, NLO properties and selective mechanochemical synthesis
Authors of publication	Yu, Hai-Bin; Li, Hai-Tao; Zhang, Peng; Famulari, Antonino; Guo, Fang; Bargigia, Ilaria; Martí-Rujas, Javier
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	14
Pages of publication	2408
a	11.844 ± 0.005 Å
b	18.268 ± 0.008 Å
c	16.34 ± 0.007 Å
α	90°
β	103.291 ± 0.005°
γ	90°
Cell volume	3441 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1665
Residual factor for significantly intense reflections	0.1078
Weighted residual factors for significantly intense reflections	0.3086
Weighted residual factors for all reflections included in the refinement	0.3658
Goodness-of-fit parameter for all reflections included in the refinement	0.948
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
181621 (current)	2016-04-05	cif/ Updating files of 7224553, 7224554, 7224555 Original log message: Adding full bibliography for 7224553--7224555.cif.	7224553.cif
178064	2016-03-10	cif/ Adding structures of 7224553, 7224554, 7224555 via cif-deposit CGI script.	7224553.cif