Crystallography Open Database

Information card for entry 4033854

Preview

Coordinates	4033854.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H31 N O3 Pt S Si
Calculated formula	C30 H31 N O3 Pt S Si
SMILES	[Pt]12(c3cc(sc3c3[n]2cccc3)[Si@@](C)(c2ccccc2OC)c2c(cccc2C)C)OC(=CC(=[O]1)C)C
Title of publication	Enhancement of the Photofunction of Phosphorescent Pt(II) Cyclometalated Complexes Driven by Substituents: Solid-State Luminescence and Circularly Polarized Luminescence.
Authors of publication	Usuki, Tsukasa; Uchida, Hikaru; Omoto, Kenichiro; Yamanoi, Yoshinori; Yamada, Ayano; Iwamura, Munetaka; Nozaki, Koichi; Nishihara, Hiroshi
Journal of publication	The Journal of organic chemistry
Year of publication	2019
Journal volume	84
Journal issue	17
Pages of publication	10749 - 10756
a	8.711 ± 0.003 Å
b	13.404 ± 0.004 Å
c	12.174 ± 0.004 Å
α	90°
β	106.607 ± 0.005°
γ	90°
Cell volume	1362.2 ± 0.8 Å³
Cell temperature	273 K
Ambient diffraction temperature	273 K
Number of distinct elements	7
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0247
Residual factor for significantly intense reflections	0.0231
Weighted residual factors for significantly intense reflections	0.0509
Weighted residual factors for all reflections included in the refinement	0.0519
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
222431 (current)	2019-11-04	cif/ Adding structures of 4033854 via cif-deposit CGI script.	4033854.cif