Crystallography Open Database

Information card for entry 4517819

Preview

Coordinates	4517819.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49 H51 Cl Fe I Ir N4 O4 P2
Calculated formula	C49 H51 Cl Fe I Ir N4 O4 P2
SMILES	[IrH]12(Cl)([P](c3ccccc3)(c3ccccc3)[c]34[Fe]56789%10%11([cH]3[cH]5[cH]6[cH]47)[c]3([P]1(c1ccccc1)c1ccccc1)[cH]8[cH]9[cH]%10[cH]%113)[O]=C1N(C(=O)N(c3c1n2c(I)n3)C)C.O1CCCC1.O1CCCC1
Title of publication	Synthesis of IrIII Hydrido Complexes by Oxidative Addition of Halogenated Theophylline and Adenine Derivatives
Authors of publication	Blumenberg, Jonas; Kampert, Florian; Hepp, Alexander; Hahn, F. Ekkehardt
Journal of publication	ACS Omega
Year of publication	2020
a	14.2092 ± 0.0008 Å
b	11.5302 ± 0.0014 Å
c	28.4666 ± 0.0015 Å
α	90°
β	92.113 ± 0.004°
γ	90°
Cell volume	4660.7 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	9
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	0.0349
Residual factor for significantly intense reflections	0.0259
Weighted residual factors for significantly intense reflections	0.0523
Weighted residual factors for all reflections included in the refinement	0.0551
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
253573 (current)	2020-07-01	cif/ Adding structures of 4517819 via cif-deposit CGI script.	4517819.cif