Crystallography Open Database

Information card for entry 4082678

Preview

Coordinates	4082678.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H26 B2 Br2 O4
Calculated formula	C18 H26 B2 Br2 O4
SMILES	c1(Br)cc(B2OC(C)(C(C)(C)O2)C)c(cc1B1OC(C)(C(C)(C)O1)C)Br
Title of publication	High-Yield Syntheses and Reactivity Studies of 1,2-Diborylated and 1,2,4,5-Tetraborylated Benzenes
Authors of publication	Seven, Ömer; Bolte, Michael; Lerner, Hans-Wolfram; Wagner, Matthias
Journal of publication	Organometallics
Year of publication	2014
Journal volume	33
Journal issue	5
Pages of publication	1291
a	7.2672 ± 0.0006 Å
b	10.1847 ± 0.0005 Å
c	14.904 ± 0.0013 Å
α	90°
β	103.828 ± 0.007°
γ	90°
Cell volume	1071.14 ± 0.14 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
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	0.0558
Residual factor for significantly intense reflections	0.0502
Weighted residual factors for significantly intense reflections	0.1318
Weighted residual factors for all reflections included in the refinement	0.1361
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
178715 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/26.	4082678.cif
132087	2015-02-19	cif/ (antanas@koala.ibt.lt) Replacing '_chemical_name_systematic' tag values consisting ';' with '?'.	4082678.cif
106764	2014-03-16	cif/ Adding structures of 4082678, 4082679, 4082680, 4082681, 4082682, 4082683, 4082684, 4082685 via cif-deposit CGI script.	4082678.cif