Crystallography Open Database

Information card for entry 1558991

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Structure parameters

Formula	C62 H44 Fe N8 O8 S2
Calculated formula	C62 H44 Fe N8 O8 S2
SMILES	c1(ccccc1/C=N/c1cc(S(=O)(=O)[O-])ccc1)O.[n]12cccc3c1c1[n](cccc1cc3)[Fe]132([n]2cccc4c2c2[n]3cccc2cc4)[n]2cccc3c2c2[n]1cccc2cc3.c1(ccccc1/C=N/c1cc(S(=O)(=O)[O-])ccc1)O
Title of publication	Crystal Structure and Chromic Properties of an Iron(II) Complex Salt of a <i>N</i>-Salicylideneaniline Derivative
Authors of publication	SUGIYAMA, Haruki; UEKUSA, Hidehiro
Journal of publication	X-ray Structure Analysis Online
Year of publication	2020
Journal volume	36
Journal issue	0
Pages of publication	31 - 32
a	26.951 ± 0.003 Å
b	10.8492 ± 0.0008 Å
c	21.899 ± 0.003 Å
α	90°
β	125.39 ± 0.019°
γ	90°
Cell volume	5220.1 ± 1.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293.15 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	0.071
Residual factor for significantly intense reflections	0.0493
Weighted residual factors for significantly intense reflections	0.1266
Weighted residual factors for all reflections included in the refinement	0.1422
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1558991.cif
258165	2020-10-06	cif/ Updating files of 1558991 Original log message: Adding full bibliography for 1558991.cif.	1558991.cif
256191	2020-09-06	cif/ Adding structures of 1558991 via cif-deposit CGI script.	1558991.cif