Crystallography Open Database

Information card for entry 4517817

Preview

Coordinates	4517817.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H42 Br2 Cl13 Ir N10 P2
Calculated formula	C50 H42 Br2 Cl13 Ir N10 P2
SMILES	[IrH]([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)(Cl)([n]1cnc(N)c2nc(Br)[nH]c12)n1cnc(N)c2nc(Br)nc12.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
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	10.4686 ± 0.0005 Å
b	18.0388 ± 0.0008 Å
c	31.6485 ± 0.0013 Å
α	90°
β	95.908 ± 0.001°
γ	90°
Cell volume	5944.8 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.064
Residual factor for significantly intense reflections	0.0383
Weighted residual factors for significantly intense reflections	0.0674
Weighted residual factors for all reflections included in the refinement	0.0737
Goodness-of-fit parameter for all reflections included in the refinement	1.009
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
253571 (current)	2020-07-01	cif/ Adding structures of 4517817 via cif-deposit CGI script.	4517817.cif