Crystallography Open Database

Information card for entry 1552508

Preview

Coordinates	1552508.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H29 B O
Calculated formula	C28 H29 B O
SMILES	B12OCC([C@@]2(C(=C([C@@]1(C)c1ccccc1)C)C)C)(c1ccccc1)c1ccccc1.B12OCC([C@]2(C(=C([C@]1(C)c1ccccc1)C)C)C)(c1ccccc1)c1ccccc1
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	14.454 ± 0.002 Å
b	7.2349 ± 0.0007 Å
c	21.474 ± 0.003 Å
α	90°
β	100.708 ± 0.004°
γ	90°
Cell volume	2206.5 ± 0.5 Å³
Cell temperature	149 ± 2 K
Ambient diffraction temperature	149 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1359
Residual factor for significantly intense reflections	0.0553
Weighted residual factors for significantly intense reflections	0.1092
Weighted residual factors for all reflections included in the refinement	0.1356
Goodness-of-fit parameter for all reflections included in the refinement	1.006
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.	1552508.cif
247627	2020-02-04	cif/ Updating files of 1552504, 1552505, 1552506, 1552507, 1552508 Original log message: Adding full bibliography for 1552504--1552508.cif.	1552508.cif
220518	2019-10-30	cif/ Adding structures of 1552504, 1552505, 1552506, 1552507, 1552508 via cif-deposit CGI script.	1552508.cif