Crystallography Open Database

Information card for entry 7059953

Preview

Coordinates	7059953.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H13 Fe N O
Calculated formula	C12 H13 Fe N O
SMILES	[Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[c]81NC(=O)C
Title of publication	Iodoferrocene as a partner in N-arylation of amides
Authors of publication	Kadari, Lingaswamy; Erb, William; Roisnel, Thierry; Radha Krishna, Palakodety; Mongin, Florence
Journal of publication	New Journal of Chemistry
Year of publication	2020
Journal volume	44
Journal issue	37
Pages of publication	15928 - 15941
a	5.9103 ± 0.0002 Å
b	7.481 ± 0.0002 Å
c	23.4895 ± 0.0008 Å
α	90°
β	92.482 ± 0.001°
γ	90°
Cell volume	1037.61 ± 0.06 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0365
Residual factor for significantly intense reflections	0.0351
Weighted residual factors for significantly intense reflections	0.0891
Weighted residual factors for all reflections included in the refinement	0.0902
Goodness-of-fit parameter for all reflections included in the refinement	1.065
Diffraction radiation probe	x-ray
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
258891 (current)	2020-11-06	cif/ Updating files of 7059953, 7059954, 7059955, 7059956, 7059957, 7059958, 7059959, 7059960, 7059961, 7059962, 7059963, 7059964, 7059965, 7059966, 7059967, 7059968, 7059969, 7059970 Original log message: Adding full bibliography for 7059953--7059970.cif.	7059953.cif
255914	2020-09-05	cif/ Adding structures of 7059953, 7059954, 7059955, 7059956, 7059957, 7059958, 7059959, 7059960, 7059961, 7059962, 7059963, 7059964, 7059965, 7059966, 7059967, 7059968, 7059969, 7059970 via cif-deposit CGI script.	7059953.cif