Crystallography Open Database

Information card for entry 4343415

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Structure parameters

Common name	[K.18-Crown][Fe(TPP)(CN)2]
Formula	C61 H57 Cl6 Fe K N6 O6
Calculated formula	C61 H57 Cl6 Fe K N6 O6
Title of publication	Bis(cyano) Iron(III) Porphyrinates: What Is the Ground State?
Authors of publication	Li, Jianfeng; Noll, Bruce C.; Schulz, Charles E.; Scheidt, W. Robert
Journal of publication	Inorganic chemistry
Year of publication	2015
Journal volume	54
Journal issue	13
Pages of publication	6472 - 6485
a	12.981 ± 0.0006 Å
b	19.2098 ± 0.0009 Å
c	24.3751 ± 0.0012 Å
α	90°
β	99.583 ± 0.002°
γ	90°
Cell volume	5993.4 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0953
Residual factor for significantly intense reflections	0.0641
Weighted residual factors for significantly intense reflections	0.1531
Weighted residual factors for all reflections included in the refinement	0.1776
Goodness-of-fit parameter for all reflections included in the refinement	1.055
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301840 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/34/ Each referenced PubChem compound corresponds to the full crystal structure.	4343415.cif
141340	2015-07-08	cif/ Updating files of 4343414, 4343415, 4343416, 4343417, 4343418, 4343419, 4343420 Original log message: Adding full bibliography for 4343414--4343420.cif.	4343415.cif
139516	2015-06-24	cif/ Adding structures of 4343414, 4343415, 4343416, 4343417, 4343418, 4343419, 4343420 via cif-deposit CGI script.	4343415.cif