Crystallography Open Database

Information card for entry 7707492

Preview

Coordinates	7707492.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41.88 H30.3 Cl2.45 Ir N3 O2
Calculated formula	C41.8775 H30.306 Cl2.449 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	9.15128 ± 0.00017 Å
b	27.4566 ± 0.0006 Å
c	14.7617 ± 0.0003 Å
α	90°
β	102.392 ± 0.002°
γ	90°
Cell volume	3622.66 ± 0.13 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	0.0525
Residual factor for significantly intense reflections	0.0434
Weighted residual factors for significantly intense reflections	0.0905
Weighted residual factors for all reflections included in the refinement	0.0945
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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.	7707492.cif
265521	2021-05-27	cif/ Adding structures of 7707490, 7707491, 7707492, 7707493, 7707494 via cif-deposit CGI script.	7707492.cif