Crystallography Open Database

Information card for entry 1516557

Preview

Coordinates	1516557.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H24 B Mn N2 O2
Calculated formula	C18.002 H24.0045 B1.0005 Mn N2 O2
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	21.1662 ± 0.0011 Å
b	7.9276 ± 0.0011 Å
c	21.8218 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	3661.6 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0459
Residual factor for significantly intense reflections	0.0413
Weighted residual factors for significantly intense reflections	0.1033
Weighted residual factors for all reflections included in the refinement	0.1056
Goodness-of-fit parameter for all reflections included in the refinement	1.115
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1516557.cif
116030	2014-06-06	cif/ Adding structures of 1516555, 1516556, 1516557, 1516558, 1516559, 1516560, 1516561, 1516562 via cif-deposit CGI script.	1516557.cif