Crystallography Open Database

Information card for entry 7224554

Preview

Coordinates	7224554.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H39 Cl4 Fe N2
Calculated formula	C34 H38 Cl4 Fe N2
SMILES	[Fe](Cl)(Cl)(Cl)[Cl-].c1c(cccc1)CN([C@@H]1CCCC[C@H]1[NH+](Cc1ccccc1)Cc1ccccc1)Cc1ccccc1.[Fe](Cl)(Cl)(Cl)[Cl-].c1c(cccc1)CN([C@H]1CCCC[C@@H]1[NH+](Cc1ccccc1)Cc1ccccc1)Cc1ccccc1
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	19.428 ± 0.003 Å
b	14.4576 ± 0.0015 Å
c	11.916 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	3347 ± 0.8 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.2161
Residual factor for significantly intense reflections	0.1086
Weighted residual factors for significantly intense reflections	0.293
Weighted residual factors for all reflections included in the refinement	0.3592
Goodness-of-fit parameter for all reflections included in the refinement	1.08
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	7224554.cif
178064	2016-03-10	cif/ Adding structures of 7224553, 7224554, 7224555 via cif-deposit CGI script.	7224554.cif