Crystallography Open Database

Information card for entry 7220919

7220918 << 7220919 >> 7220920

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Coordinates	7220919.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	[Ir(κ2-S,N-(4,5-(P(S)Ph2)2Tz))(P(OC6H4)(OPh)2)(P(OPh)3)(H)]
Formula	C62 H50 Ir N3 O6 P4 S2
Calculated formula	C62 H50 Ir N3 O6 P4 S2
SMILES	[IrH]12([S]=P(c3n1nnc3P(=S)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)([P](Oc1c2cccc1)(Oc1ccccc1)Oc1ccccc1)[P](Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1
Title of publication	Hydrogen and oxygen activation by an iridium precursor containing the 4,5-bis(diphenylthiophosphinoyl)-1,2,3-triazole ligand
Authors of publication	Zúñiga-Villarreal, Noé; Hernández-Juárez, Martín; Toscano, Ruben Alfredo; Cortes-Guzman, Fernando
Journal of publication	RSC Adv.
Year of publication	2015
a	16.6953 ± 0.0009 Å
b	13.0614 ± 0.0007 Å
c	27.2428 ± 0.0015 Å
α	90°
β	103.2 ± 0.001°
γ	90°
Cell volume	5783.7 ± 0.5 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	7
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	0.0719
Residual factor for significantly intense reflections	0.0468
Weighted residual factors for significantly intense reflections	0.0949
Weighted residual factors for all reflections included in the refinement	0.1055
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
139796 (current)	2015-06-30	cif/ Adding structures of 7220918, 7220919, 7220920, 7220921, 7220922 via cif-deposit CGI script.	7220919.cif