Crystallography Open Database

Information card for entry 4342863

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Coordinates	4342863.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H33 Ir N6 O6
Calculated formula	C48 H33 Ir N6 O6
Title of publication	Photochemical Properties of Red-Emitting Tris(cyclometalated) Iridium(III) Complexes Having Basic and Nitro Groups and Application to pH Sensing and Photoinduced Cell Death.
Authors of publication	Kando, Aya; Hisamatsu, Yosuke; Ohwada, Hiroki; Itoh, Taiki; Moromizato, Shinsuke; Kohno, Masahiro; Aoki, Shin
Journal of publication	Inorganic chemistry
Year of publication	2015
Journal volume	54
Journal issue	11
Pages of publication	5342 - 5357
a	19.902 ± 0.003 Å
b	29.796 ± 0.004 Å
c	17.541 ± 0.002 Å
α	90°
β	95.096 ± 0.002°
γ	90°
Cell volume	10361 ± 2 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0744
Residual factor for significantly intense reflections	0.0573
Weighted residual factors for significantly intense reflections	0.1712
Weighted residual factors for all reflections included in the refinement	0.1935
Goodness-of-fit parameter for all reflections included in the refinement	1.076
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
138150 (current)	2015-06-05	cif/ Updating files of 4342863 Original log message: Adding full bibliography for 4342863.cif.	4342863.cif
136659	2015-05-17	cif/ Adding structures of 4342863 via cif-deposit CGI script.	4342863.cif