Crystallography Open Database

Information card for entry 4343417

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Coordinates	4343417.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Fe(TPP)(CN)2][K(222)]
Formula	C64 H64 Fe K N8 O6
Calculated formula	C64 H64 Fe K N8 O6
SMILES	c1(ccccc1)C1=c2ccc3=C(c4ccccc4)c4[n]5[Fe]6([n]7c(=C(c8ccccc8)c8n6c(cc8)C(=c5cc4)c4ccccc4)ccc17)(C#N)(n23)C#N.[K]1234567[N]89CC[O]1CC[O]2CC[N]3(CC[O]4CC[O]5CC9)CC[O]6CC[O]7CC8
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	20.683 ± 0.012 Å
b	13.857 ± 0.007 Å
c	22.037 ± 0.013 Å
α	90°
β	112.14 ± 0.02°
γ	90°
Cell volume	5850 ± 6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.0652
Residual factor for significantly intense reflections	0.0421
Weighted residual factors for significantly intense reflections	0.1026
Weighted residual factors for all reflections included in the refinement	0.1146
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
141340 (current)	2015-07-08	cif/ Updating files of 4343414, 4343415, 4343416, 4343417, 4343418, 4343419, 4343420 Original log message: Adding full bibliography for 4343414--4343420.cif.	4343417.cif
139516	2015-06-24	cif/ Adding structures of 4343414, 4343415, 4343416, 4343417, 4343418, 4343419, 4343420 via cif-deposit CGI script.	4343417.cif