Crystallography Open Database

Information card for entry 1571484

Preview

Coordinates	1571484.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H43 B O2 S2
Calculated formula	C35 H43 B O2 S2
SMILES	s1c2c(c3c(c4c(scc4)B2c2c(cc(C)cc2C)C)cc(OCCCCCC)c(OCCCCCC)c3)cc1
Title of publication	Insights into mechanistic interpretation of crystalline-state reddish phosphorescence of non-planar π-conjugated organoboron compounds.
Authors of publication	Adachi, Yohei; Kurihara, Maho; Yamada, Kohei; Arai, Fuka; Hattori, Yuto; Yamana, Keita; Kawasaki, Riku; Ohshita, Joji
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	21
Pages of publication	8127 - 8136
a	9.0896 ± 0.0004 Å
b	11.2795 ± 0.0006 Å
c	15.8838 ± 0.001 Å
α	79.288 ± 0.005°
β	79.038 ± 0.005°
γ	79.944 ± 0.004°
Cell volume	1554.47 ± 0.15 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0745
Residual factor for significantly intense reflections	0.0464
Weighted residual factors for significantly intense reflections	0.0986
Weighted residual factors for all reflections included in the refinement	0.1076
Goodness-of-fit parameter for all reflections included in the refinement	1.026
Diffraction radiation probe	x-ray
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
292937 (current)	2024-07-05	cif/ Updating files of 1571483, 1571484, 1571485, 1571486, 1571487 Original log message: Adding full bibliography for 1571483--1571487.cif.	1571484.cif
291365	2024-04-27	cif/ Adding structures of 1571483, 1571484, 1571485, 1571486, 1571487 via cif-deposit CGI script.	1571484.cif