Crystallography Open Database

Information card for entry 7060766

Preview

Coordinates	7060766.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H12 B10 Br N O2
Calculated formula	C6 H12 B10 Br N O2
SMILES	BrC1=CC(=O)N(C1=O)[B]1234[CH]567[CH]891[BH]1%10%11[BH]%12%13%14[BH]%152([BH]235[BH]356[BH]%13%152[BH]%10%143[BH]79%115)[BH]481%12
Title of publication	Synthesis of maleimide-functionalized carboranes and their utility in Michael addition reactions
Authors of publication	Ol'shevskaya, Valentina A.; Alpatova, Victoria M.; Makarenkov, Anton V.; Kononova, Elena G.; Smol’yakov, Alexander F.; Peregudov, Alexander S.; Rys, Evgeny G.
Journal of publication	New Journal of Chemistry
Year of publication	2021
Journal volume	45
Journal issue	27
Pages of publication	12159 - 12167
a	13.8948 ± 0.0014 Å
b	9.0438 ± 0.001 Å
c	22.866 ± 0.002 Å
α	90°
β	106.708 ± 0.005°
γ	90°
Cell volume	2752.1 ± 0.5 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	6
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	0.0338
Residual factor for significantly intense reflections	0.0254
Weighted residual factors for significantly intense reflections	0.0608
Weighted residual factors for all reflections included in the refinement	0.0638
Goodness-of-fit parameter for all reflections included in the refinement	1.0373
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
268857 (current)	2021-09-06	cif/ Updating files of 7060766, 7060767, 7060768 Original log message: Adding full bibliography for 7060766--7060768.cif.	7060766.cif
266660	2021-06-24	cif/ Adding structures of 7060766, 7060767, 7060768 via cif-deposit CGI script.	7060766.cif