Crystallography Open Database

Information card for entry 1571785

Preview

Coordinates	1571785.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H56 Br2 O2 S2 Si2
Calculated formula	C34 H56 Br2 O2 S2 Si2
Title of publication	Fast, efficient, narrowband room-temperature phosphorescence from metal-free 1,2-diketones: rational design and the mechanism.
Authors of publication	Tani, Yosuke; Miyata, Kiyoshi; Ou, Erika; Oshima, Yuya; Komura, Mao; Terasaki, Morihisa; Kimura, Shuji; Ehara, Takumi; Kubo, Koki; Onda, Ken; Ogawa, Takuji
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	28
Pages of publication	10784 - 10793
a	9.4163 ± 0.0004 Å
b	10.5452 ± 0.0005 Å
c	10.6006 ± 0.0005 Å
α	76.484 ± 0.004°
β	77.312 ± 0.004°
γ	76.71 ± 0.004°
Cell volume	980.61 ± 0.08 Å³
Cell temperature	123 K
Ambient diffraction temperature	123.15 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0292
Residual factor for significantly intense reflections	0.0254
Weighted residual factors for significantly intense reflections	0.0648
Weighted residual factors for all reflections included in the refinement	0.0667
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation probe	x-ray
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
293746 (current)	2024-08-05	cif/ Updating files of 1571785 Original log message: Adding full bibliography for 1571785.cif.	1571785.cif
292233	2024-06-07	cif/ Adding structures of 1571785 via cif-deposit CGI script.	1571785.cif