Crystallography Open Database

Information card for entry 1556866

Preview

Coordinates	1556866.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H50 B2
Calculated formula	C36 H50 B2
SMILES	c1ccc(B2[C@@]3([C@]4(B(C(=C([C@@]4(CC)[C@@]2(CC)C(CC)=C3CC)CC)CC)c2ccccc2)CC)CC)cc1.c1ccc(B2[C@]3([C@@]4(B(C(=C([C@]4(CC)[C@]2(CC)C(CC)=C3CC)CC)CC)c2ccccc2)CC)CC)cc1
Title of publication	Dimeric boroles: effective sources of monomeric boroles for heterocycle synthesis.
Authors of publication	Su, Xiaojun; Baker, J. J.; Martin, Caleb D.
Journal of publication	Chemical science
Year of publication	2020
Journal volume	11
Journal issue	1
Pages of publication	126 - 131
a	9.035 ± 0.0004 Å
b	12.0924 ± 0.0006 Å
c	14.7514 ± 0.0007 Å
α	92.899 ± 0.002°
β	103.022 ± 0.002°
γ	103.134 ± 0.002°
Cell volume	1520.32 ± 0.13 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0857
Residual factor for significantly intense reflections	0.0708
Weighted residual factors for significantly intense reflections	0.1918
Weighted residual factors for all reflections included in the refinement	0.209
Goodness-of-fit parameter for all reflections included in the refinement	1.224
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
248865 (current)	2020-03-05	cif/ Updating files of 1552504, 1552505, 1552506, 1552507, 1552508, 1556866, 1556867, 1556868 Original log message: Adding full bibliography for 1552504--1556868.cif.	1556866.cif
246355	2020-01-01	cif/ Adding structures of 1556866, 1556867, 1556868 via cif-deposit CGI script.	1556866.cif