Crystallography Open Database

Information card for entry 1572733

Preview

Coordinates	1572733.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C62 H64 B4 N4 Se
Calculated formula	C62 H64 B4 N4 Se
SMILES	[Se](=C1B(N(N(B1c1c(C)cc(cc1C)C)c1ccccc1)c1ccccc1)c1c(C)cc(cc1C)C)=C1B(N(N(B1c1c(cc(cc1C)C)C)c1ccccc1)c1ccccc1)c1c(cc(cc1C)C)C
Title of publication	Fully conjugated tetraborylethylene: selenium mediated C-C double bond formation from diborylcarbenoid.
Authors of publication	Shibutani, Yuki; Kusumoto, Shuhei; Nozaki, Kyoko
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	43
Pages of publication	17912 - 17917
a	23.3386 ± 0.0007 Å
b	22.7872 ± 0.0006 Å
c	12.1836 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	6479.5 ± 0.3 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	5
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.0409
Residual factor for significantly intense reflections	0.0357
Weighted residual factors for significantly intense reflections	0.0948
Weighted residual factors for all reflections included in the refinement	0.0972
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
296383 (current)	2024-12-06	cif/ Updating files of 1572732, 1572733, 1572734, 1572735 Original log message: Adding full bibliography for 1572732--1572735.cif.	1572733.cif
294990	2024-10-03	cif/ Adding structures of 1572732, 1572733, 1572734, 1572735 via cif-deposit CGI script.	1572733.cif