Crystallography Open Database

Information card for entry 4085295

Preview

Coordinates	4085295.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C2 H9 B8 Br
Calculated formula	C2 H9 B8 Br
SMILES	Br[B]1234[BH]567[CH]89[BH]%10%115[CH]5%12%13[BH]%141([BH]8%11%12[BH]379%14)[BH]4%13[BH]26%105
Title of publication	Simple Synthesis, Halogenation, and Rearrangement ofcloso-1,6-C2B8H10
Authors of publication	Bakardjiev, Mario; Štíbr, Bohumil; Holub, Josef; Padělková, Zdenka; Růžička, Aleš
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	2
Pages of publication	450
a	12.087 ± 0.0005 Å
b	11.422 ± 0.0009 Å
c	12.2411 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	1689.98 ± 0.19 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 K
Number of distinct elements	4
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	0.0543
Residual factor for significantly intense reflections	0.0366
Weighted residual factors for significantly intense reflections	0.088
Weighted residual factors for all reflections included in the refinement	0.1003
Goodness-of-fit parameter for all reflections included in the refinement	1.137
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
178741 (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 4/08/52.	4085295.cif
130770	2015-02-04	cif/ Updating files of 4085295 Original log message: Adding full bibliography for 4085295.cif.	4085295.cif
129946	2015-01-17	cif/ Adding structures of 4085295 via cif-deposit CGI script.	4085295.cif