Crystallography Open Database

Information card for entry 4350356

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Coordinates	4350356.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Methylcymantrenyldibromoborane
Formula	C9 H6 B Br2 Mn O3
Calculated formula	C9 H6 B Br2 Mn O3
SMILES	BrB(Br)[c]12[Mn]345([cH]1[c]5([cH]3[cH]24)C)(C#[O])(C#[O])C#[O]
Title of publication	Preparation and structural characterization of transition-metal complexes featuring the cymantrenyl(bromo)boryl ligand.
Authors of publication	Braunschweig, Holger; Kraft, Mario; Schwarz, Silvia; Seeler, Fabian; Stellwag, Sascha
Journal of publication	Inorganic chemistry
Year of publication	2006
Journal volume	45
Journal issue	14
Pages of publication	5275 - 5277
a	10.0066 ± 0.0007 Å
b	10.5736 ± 0.0008 Å
c	22.9813 ± 0.0017 Å
α	90°
β	90°
γ	90°
Cell volume	2431.6 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0389
Residual factor for significantly intense reflections	0.029
Weighted residual factors for significantly intense reflections	0.0626
Weighted residual factors for all reflections included in the refinement	0.0659
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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
239854 (current)	2019-11-25	cif/ Adding structures of 4350356, 4350357 via cif-deposit CGI script.	4350356.cif