Crystallography Open Database

Information card for entry 1575008

Preview

Coordinates	1575008.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C81 H70 B4 Cl2 S4
Calculated formula	C81 H70 B4 Cl2 S4
Title of publication	Intramolecular arylsulfide-coordinated diboraanthracenes: effect of B–S coordination on ground-state and excited-state behavior
Authors of publication	Narita, Hiroki; Virovets, Alexander; Lerner, Hans-Wolfram; Wagner, Matthias; Yamaguchi, Shigehiro
Journal of publication	Chemical Science
Year of publication	2025
Journal volume	16
Journal issue	20
Pages of publication	8764 - 8771
a	16.014 ± 0.0003 Å
b	14.2052 ± 0.0002 Å
c	15.6151 ± 0.0003 Å
α	90°
β	106.374 ± 0.002°
γ	90°
Cell volume	3408.09 ± 0.11 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0441
Residual factor for significantly intense reflections	0.0392
Weighted residual factors for significantly intense reflections	0.1064
Weighted residual factors for all reflections included in the refinement	0.1091
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
300328 (current)	2025-07-04	cif/ Adding structures of 1575008, 1575009, 1575010, 1575011 via cif-deposit CGI script.	1575008.cif