Crystallography Open Database

Information card for entry 1549122

Preview

Coordinates	1549122.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C69 H54 Fe N6 O4 P2
Calculated formula	C69 H54 Fe N6 O4 P2
SMILES	[Fe]123(N4C(=O)C(=O)N1c1ccccc1N3C(=O)C(C(=O)N2c1c4cccc1)(C)C)(C#N)C#N.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	C-H activation and nucleophilic substitution in a photochemically generated high valent iron complex.
Authors of publication	Lim, Jia Hui; Engelmann, Xenia; Corby, Sacha; Ganguly, Rakesh; Ray, Kallol; Soo, Han Sen
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	16
Pages of publication	3992 - 4002
a	17.9956 ± 0.0003 Å
b	14.2843 ± 0.0002 Å
c	23.6299 ± 0.0003 Å
α	90°
β	111.37 ± 0.001°
γ	90°
Cell volume	5656.57 ± 0.15 Å³
Cell temperature	160 ± 2 K
Ambient diffraction temperature	160 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.102
Residual factor for significantly intense reflections	0.0852
Weighted residual factors for significantly intense reflections	0.2194
Weighted residual factors for all reflections included in the refinement	0.232
Goodness-of-fit parameter for all reflections included in the refinement	1.065
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
228747 (current)	2019-11-17	cif/ Updating files of 1549122 Original log message: Adding full bibliography for 1549122.cif.	1549122.cif
207083	2018-03-24	cif/ Adding structures of 1549122 via cif-deposit CGI script.	1549122.cif