Crystallography Open Database

Information card for entry 4084785

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Coordinates	4084785.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H31 Ir N2 O7
Calculated formula	C20 H27 Ir N2 O7
Title of publication	Positional Effects of Hydroxy Groups on Catalytic Activity of Proton-Responsive Half-Sandwich Cp*Iridium(III) Complexes
Authors of publication	Suna, Yuki; Ertem, Mehmed Z.; Wang, Wan-Hui; Kambayashi, Hide; Manaka, Yuichi; Muckerman, James T.; Fujita, Etsuko; Himeda, Yuichiro
Journal of publication	Organometallics
Year of publication	2014
Journal volume	33
Journal issue	22
Pages of publication	6519
a	20.279 ± 0.0009 Å
b	11.6509 ± 0.0005 Å
c	9.7011 ± 0.0004 Å
α	90°
β	96.6411 ± 0.0005°
γ	90°
Cell volume	2276.69 ± 0.17 Å³
Cell temperature	243 ± 2 K
Ambient diffraction temperature	243 ± 2 K
Number of distinct elements	5
Space group number	12
Hermann-Mauguin space group symbol	C 1 2/m 1
Hall space group symbol	-C 2y
Residual factor for all reflections	0.0214
Residual factor for significantly intense reflections	0.0211
Weighted residual factors for significantly intense reflections	0.0596
Weighted residual factors for all reflections included in the refinement	0.0598
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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