Crystallography Open Database

Information card for entry 4514397

Preview

Coordinates	4514397.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	jonhy09
Chemical name	(Me2PheBox)Ir(O2CH=CMe2)(H2O)
Formula	C28 H39 Ir N2 O7
Calculated formula	C28 H39 Ir N2 O7
SMILES	[Ir]12(OC(=O)C=C(C)C)(OC(=O)C=C(C)C)([OH2])[N]3=C(OCC3(C)C)c3c2c(c(cc3C)C)C2OCC([N]1=2)(C)C
Title of publication	Effect of Carboxylate Ligands on Alkane Dehydrogenation with (dmPhebox)Ir Complexes
Authors of publication	Yuan, Hongmei; Brennessel, William W.; Jones, William D.
Journal of publication	ACS Catalysis
Year of publication	2018
Journal volume	8
Journal issue	3
Pages of publication	2326
a	12.1132 ± 0.0012 Å
b	39.536 ± 0.004 Å
c	11.7754 ± 0.0011 Å
α	90°
β	94.196 ± 0.0015°
γ	90°
Cell volume	5624.2 ± 1 Å³
Cell temperature	100 ± 0.5 K
Ambient diffraction temperature	100 ± 0.5 K
Number of distinct elements	5
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	0.1021
Residual factor for significantly intense reflections	0.0531
Weighted residual factors for significantly intense reflections	0.0945
Weighted residual factors for all reflections included in the refinement	0.1102
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
227504 (current)	2019-11-12	cif/ Updating files of 4514394, 4514395, 4514396, 4514397 Original log message: Adding full bibliography for 4514394--4514397.cif.	4514397.cif
206361	2018-02-12	cif/ Adding structures of 4514394, 4514395, 4514396, 4514397 via cif-deposit CGI script.	4514397.cif