Crystallography Open Database

Information card for entry 4324486

Preview

Coordinates	4324486.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H18 Fe N6 S2
Calculated formula	C20 H18 Fe N6 S2
SMILES	[Fe]123([n]4ccccc4C[N]3(Cc3[n]1cccc3)Cc1[n]2cccc1)(N=C=S)N=C=S
Title of publication	Making Spin-Crossover Crystals by Successive Polymorphic Transformations
Authors of publication	Rong-Jia Wei; Bao Li; Jun Tao; Rong-Bin Huang; Lan-Sun Zheng; Zhiping Zheng
Journal of publication	Inorganic Chemistry
Year of publication	2011
Journal volume	50
Pages of publication	1170 - 1172
a	22.1482 ± 0.0008 Å
b	11.7494 ± 0.0003 Å
c	17.1187 ± 0.0006 Å
α	90°
β	101.187 ± 0.004°
γ	90°
Cell volume	4370.1 ± 0.3 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	0.1031
Residual factor for significantly intense reflections	0.0423
Weighted residual factors for significantly intense reflections	0.0807
Weighted residual factors for all reflections included in the refinement	0.0895
Goodness-of-fit parameter for all reflections included in the refinement	0.832
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4324486.html