Crystallography Open Database

Information card for entry 7108080

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Coordinates	7108080.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H7 Br Mn N O4
Calculated formula	C9 H7 Br Mn N O4
SMILES	[Mn]1(Br)([n]2ccccc2C[OH]1)(C#[O])(C#[O])C#[O]
Title of publication	Intramolecular carboboration of carbonyl ligands to form boroxycarbenes
Authors of publication	Celedonio M. Alvarez; Romen Carrillo; Raul Garcia-Rodriguez; Daniel Miguel
Journal of publication	Chem.Commun.
Year of publication	2012
Journal volume	48
Pages of publication	7705
a	16.534 ± 0.006 Å
b	11.294 ± 0.004 Å
c	13.542 ± 0.005 Å
α	90°
β	114.688 ± 0.005°
γ	90°
Cell volume	2297.6 ± 1.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1443
Residual factor for significantly intense reflections	0.0481
Weighted residual factors for significantly intense reflections	0.0799
Weighted residual factors for all reflections included in the refinement	0.1019
Goodness-of-fit parameter for all reflections included in the refinement	0.841
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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