Crystallography Open Database

Information card for entry 2022784

2022783 << 2022784 >> 2022785

Preview

Coordinates	2022784.cif
Structure factors	2022784.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	Tris(2,6-dimethylphenyl isocyanide)(η^4^-tetraphenylcyclopentadienone)iron
Formula	C56 H47 Fe N3 O
Calculated formula	C56 H47 Fe N3 O
SMILES	[Fe]1234(C#[N]c5c(C)cccc5C)(C#[N]c5c(C)cccc5C)(C#[N]c5c(C)cccc5C)[C]5(=O)[C]1(=[C]2([C]3(=[C]45c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
Title of publication	Cyclopentadienone triisocyanide iron complexes: general synthesis and crystal structures of tris(2,6-dimethylphenyl isocyanide)(η4-tetraphenylcyclopentadienone)iron and tris(naphthalen-2-yl isocyanide)(η4-tetraphenylcyclopentadienone)iron acetone hemisolvate
Authors of publication	Bütikofer, André; Chen, Peter
Journal of publication	Acta Crystallographica Section E Crystallographic Communications
Year of publication	2023
Journal volume	79
Journal issue	7
a	16.7473 ± 0.0003 Å
b	12.1998 ± 0.0002 Å
c	20.9668 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	4283.8 ± 0.13 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	5
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0514
Residual factor for significantly intense reflections	0.0422
Weighted residual factors for significantly intense reflections	0.1041
Weighted residual factors for all reflections included in the refinement	0.1093
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
284691 (current)	2023-06-29	cif/ hkl/ Adding structures of 2022784, 2022785 via cif-deposit CGI script.	2022784.cif 2022784.hkl