Crystallography Open Database

Information card for entry 4343419

Preview

Coordinates	4343419.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C70 H76 Cl4 Fe K N8 O6
Calculated formula	C70 H76 Cl4 Fe K N8 O6
SMILES	N#C[Fe]123([n]4c5=C(c6ccc(C)cc6)c6n3c(cc6)C(=c3[n]1c(cc3)C(=c1n2c(=C(c2ccc(C)cc2)c4cc5)cc1)c1ccc(C)cc1)c1ccc(C)cc1)C#N.[K]1234567[N]89CC[O]1CC[O]2CC[N]3(CC[O]4CC[O]5CC8)CC[O]6CC[O]7CC9.C(Cl)Cl.C(Cl)Cl
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	31.8765 ± 0.0012 Å
b	16.4605 ± 0.0006 Å
c	13.7573 ± 0.0005 Å
α	90°
β	105.612 ± 0.002°
γ	90°
Cell volume	6952.2 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
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	0.0904
Residual factor for significantly intense reflections	0.0588
Weighted residual factors for significantly intense reflections	0.1545
Weighted residual factors for all reflections included in the refinement	0.1793
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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.	4343419.cif
139516	2015-06-24	cif/ Adding structures of 4343414, 4343415, 4343416, 4343417, 4343418, 4343419, 4343420 via cif-deposit CGI script.	4343419.cif