Crystallography Open Database

Information card for entry 1516558

Preview

Coordinates	1516558.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H23 B Mn N O2
Calculated formula	C18 H23 B Mn N O2
SMILES	[Mn]1234(C#[O])(=[B](C(C)(C)C)[n]5cc(cc(c5)C)C)(C#[O])[cH]5[cH]1[cH]2[cH]3[cH]45
Title of publication	Isolation of the key intermediates of base-promoted borylene‒carbonyl coupling reactions
Authors of publication	Braunschweig, Holger; Kramer, Thomas; Radacki, Krzysztof; Shang, Rong; Siedler, Eva; Werner, Christine
Journal of publication	Chemical Science
Year of publication	2014
Journal volume	5
Journal issue	6
Pages of publication	2271
a	24.5671 ± 0.0014 Å
b	8.1978 ± 0.0005 Å
c	18.4064 ± 0.001 Å
α	90°
β	111.169 ± 0.002°
γ	90°
Cell volume	3456.8 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0316
Residual factor for significantly intense reflections	0.0282
Weighted residual factors for significantly intense reflections	0.0756
Weighted residual factors for all reflections included in the refinement	0.0776
Goodness-of-fit parameter for all reflections included in the refinement	1.079
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1516558.cif
116030	2014-06-06	cif/ Adding structures of 1516555, 1516556, 1516557, 1516558, 1516559, 1516560, 1516561, 1516562 via cif-deposit CGI script.	1516558.cif