Crystallography Open Database

Information card for entry 1556868

Preview

Structure parameters

Formula	C34 H31 B O
Calculated formula	C34 H31 B O
SMILES	O1C(=C(c2ccccc2)c2ccccc2)C(=C(C(=C(B1c1ccc(c2ccccc2)cc1)C)C)C)C
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	10.0358 ± 0.0004 Å
b	12.1076 ± 0.0006 Å
c	43.226 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	5252.4 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0605
Residual factor for significantly intense reflections	0.0542
Weighted residual factors for significantly intense reflections	0.1396
Weighted residual factors for all reflections included in the refinement	0.1484
Goodness-of-fit parameter for all reflections included in the refinement	1.19
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1556868.cif
248865	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.	1556868.cif
246355	2020-01-01	cif/ Adding structures of 1556866, 1556867, 1556868 via cif-deposit CGI script.	1556868.cif