Crystallography Open Database

Information card for entry 7709592

Preview

Coordinates	7709592.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H54 Fe N4 O
Calculated formula	C41 H54 Fe N4 O
SMILES	[Fe]123456(OC(C)(C)C)[n]7n(C(n8[n]1c(cc8C(C)C)C(C)C)C([c]12[cH]3[cH]4[cH]5[cH]61)(c1ccccc1)c1ccccc1)c(cc7C(C)C)C(C)C
Title of publication	Iron(II) Complexes Supported by Pyrazolyl-Substituted Cyclopentadienyl Ligands: Synthesis and Characterization
Authors of publication	Rungthanaphatsophon, Pokpong; Rath, Nigam; Neely, Jamie
Journal of publication	Dalton Transactions
Year of publication	2022
a	17.3309 ± 0.0005 Å
b	20.9805 ± 0.0006 Å
c	23.0522 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	8382 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.077
Residual factor for significantly intense reflections	0.0526
Weighted residual factors for significantly intense reflections	0.1123
Weighted residual factors for all reflections included in the refinement	0.1272
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
273120 (current)	2022-02-23	cif/ Adding structures of 7709588, 7709589, 7709590, 7709591, 7709592, 7709593, 7709594, 7709595 via cif-deposit CGI script.	7709592.cif