Crystallography Open Database

Information card for entry 1552505

Preview

Coordinates	1552505.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H17 B Cr O3 S
Calculated formula	C17 H17 B Cr O3 S
SMILES	[Cr]12345([S]6[B]1([C]2(=[C]3([C]5(=[C]46C)C)C)C)c1ccccc1)(C#[O])(C#[O])C#[O]
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	11.605 ± 0.0005 Å
b	9.0305 ± 0.0005 Å
c	15.7985 ± 0.0008 Å
α	90°
β	102.127 ± 0.0016°
γ	90°
Cell volume	1618.72 ± 0.14 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
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	0.044
Residual factor for significantly intense reflections	0.0325
Weighted residual factors for significantly intense reflections	0.0727
Weighted residual factors for all reflections included in the refinement	0.0778
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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.	1552505.cif
247627	2020-02-04	cif/ Updating files of 1552504, 1552505, 1552506, 1552507, 1552508 Original log message: Adding full bibliography for 1552504--1552508.cif.	1552505.cif
220518	2019-10-30	cif/ Adding structures of 1552504, 1552505, 1552506, 1552507, 1552508 via cif-deposit CGI script.	1552505.cif