Crystallography Open Database

Information card for entry 4516891

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Structure parameters

Formula	C18 H21 B2 F8 Fe N7 S3
Calculated formula	C18 H21 B2 F8 Fe N7 S3
SMILES	[Fe]12345[N](CCN(CC[N]2=Cc2[n]3csc2)CC[N]5=Cc2[n]4csc2)=Cc2[n]1csc2.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
Title of publication	Spin-State Patterning in an Iron(II) Tripodal Spin-Crossover Complex.
Authors of publication	Li, Li; Neville, Suzanne M.; Craze, Alexander R.; Clegg, Jack K.; Sciortino, Natasha F.; Arachchige, Kasun S Athukorala; Mustonen, Outi; Marjo, Christopher E.; McRae, Christopher R.; Kepert, Cameron J.; Lindoy, Leonard F.; Aldrich-Wright, Janice R; Li, Feng
Journal of publication	ACS omega
Year of publication	2017
Journal volume	2
Journal issue	7
Pages of publication	3349 - 3353
a	12.392 ± 0.003 Å
b	17.872 ± 0.004 Å
c	12.651 ± 0.003 Å
α	90°
β	102.41 ± 0.03°
γ	90°
Cell volume	2736.3 ± 1.2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	7
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	0.0842
Residual factor for significantly intense reflections	0.0798
Weighted residual factors for significantly intense reflections	0.2385
Weighted residual factors for all reflections included in the refinement	0.2441
Goodness-of-fit parameter for all reflections included in the refinement	1.095
Diffraction radiation wavelength	0.7108 Å
Diffraction radiation type	silicondoublecrystalmonochromatedsynchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4516891.cif
239619	2019-11-24	cif/ Adding structures of 4516891 via cif-deposit CGI script.	4516891.cif