Crystallography Open Database

Information card for entry 7029344

Preview

Coordinates	7029344.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H21 B9 S
Calculated formula	C10 H21 B9 S
SMILES	[S]([B]123[BH]456[BH]789[BH]%10%11%12[BH]%1347[CH]%11([CH]26%13)[BH]24%12[BH]69%10[BH]158[BH]326[H]4)(C)Cc1ccccc1
Title of publication	A new approach to the synthesis of functional derivatives of nido-carborane: alkylation of [9-MeS-nido-7,8-C2B9H11](-).
Authors of publication	Zakharova, Maria V.; Sivaev, Igor B.; Anufriev, Sergey A.; Timofeev, Sergey V.; Suponitsky, Kyrill Yu; Godovikov, Ivan A.; Bregadze, Vladimir I.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2014
Journal volume	43
Journal issue	13
Pages of publication	5044 - 5053
a	12.6418 ± 0.0005 Å
b	14.1465 ± 0.0005 Å
c	17.4999 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	3129.6 ± 0.2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 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	0.0771
Residual factor for significantly intense reflections	0.0457
Weighted residual factors for significantly intense reflections	0.0995
Weighted residual factors for all reflections included in the refinement	0.1153
Goodness-of-fit parameter for all reflections included in the refinement	1.096
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
179999 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/93.	7029344.cif
107126	2014-03-17	cif/ Adding structures of 7029344, 7029345 via cif-deposit CGI script.	7029344.cif