Crystallography Open Database

Information card for entry 7041181

Preview

Coordinates	7041181.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H26 F4 Ir N3 O
Calculated formula	C37 H26 F4 Ir N3 O
SMILES	c12ccccc1C=[N]([C@@H](c1ccccc1)C)[Ir]13(c4c(c5cccc[n]15)c(cc(c4)F)F)(c1c(c4cccc[n]34)c(cc(c1)F)F)O2
Title of publication	Iridium(iii) phosphorescent complexes with dual stereogenic centers: single crystal, electronic circular dichroism evidence and circularly polarized luminescence properties.
Authors of publication	Li, Tian-Yi; Zheng, You-Xuan; Zhou, Yong-Hui
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2016
Journal volume	45
Journal issue	48
Pages of publication	19234 - 19237
a	9.8067 ± 0.0009 Å
b	12.3224 ± 0.0011 Å
c	27.064 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	3270.5 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0379
Residual factor for significantly intense reflections	0.0328
Weighted residual factors for significantly intense reflections	0.0792
Weighted residual factors for all reflections included in the refinement	0.0812
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
190126 (current)	2017-01-09	cif/ Updating files of 7041180, 7041181, 7041182, 7041183 Original log message: Adding full bibliography for 7041180--7041183.cif.	7041181.cif
188443	2016-11-15	cif/ Adding structures of 7041180, 7041181, 7041182, 7041183 via cif-deposit CGI script.	7041181.cif