Crystallography Open Database

Information card for entry 7707494

Preview

Coordinates	7707494.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42.1 H30.85 Cl2.36 Ir N3 O2
Calculated formula	C42.1025 H30.846 Cl2.359 Ir N3 O2
Title of publication	Effects of geometrical isomerism on emissive behaviour of heteroleptic cyclometalated Ir(III) complexes.
Authors of publication	Jinsenji, Yoshiki; Takimoto, Kazuyoshi; Yoshida, Jun; Mori, Shigeki; Watanabe, Yutaka; Sato, Hisako
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2021
Journal volume	50
Journal issue	24
Pages of publication	8506 - 8511
a	9.15927 ± 0.00016 Å
b	27.4078 ± 0.0005 Å
c	14.7784 ± 0.0003 Å
α	90°
β	102.475 ± 0.002°
γ	90°
Cell volume	3622.31 ± 0.12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.15 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0455
Residual factor for significantly intense reflections	0.0395
Weighted residual factors for significantly intense reflections	0.0895
Weighted residual factors for all reflections included in the refinement	0.0923
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	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
267141 (current)	2021-07-05	cif/ Updating files of 7707490, 7707491, 7707492, 7707493, 7707494 Original log message: Adding full bibliography for 7707490--7707494.cif.	7707494.cif
265521	2021-05-27	cif/ Adding structures of 7707490, 7707491, 7707492, 7707493, 7707494 via cif-deposit CGI script.	7707494.cif