Crystallography Open Database

Information card for entry 4338287

Preview

Coordinates	4338287.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C5 H23 B10 F3 O3 S3
Calculated formula	C5 H23 B10 F3 O3 S3
SMILES	[BH]1234[BH]567[BH]891[BH]1%102[BH]2%119[BH]78([BH]6([B]635([BH]4%10([BH]12[S](C)C)[H]6)OS(=O)(=O)C(F)(F)F)[S](C)C)[H]%11
Title of publication	Synthesis, Structural Characterization, and Reactivity Studies of 5-CF3SO3-B10H13.
Authors of publication	Berkeley, Emily R.; Ewing, William C.; Carroll, Patrick J.; Sneddon, Larry G.
Journal of publication	Inorganic chemistry
Year of publication	2014
Journal volume	53
Journal issue	10
Pages of publication	5348 - 5358
a	10.432 ± 0.0006 Å
b	33.6664 ± 0.0018 Å
c	11.2227 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	3941.5 ± 0.4 Å³
Cell temperature	143 ± 1 K
Ambient diffraction temperature	143 ± 1 K
Number of distinct elements	6
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0293
Residual factor for significantly intense reflections	0.0278
Weighted residual factors for significantly intense reflections	0.0714
Weighted residual factors for all reflections included in the refinement	0.0736
Goodness-of-fit parameter for all reflections included in the refinement	1.085
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
179485 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/82.	4338287.cif
115713	2014-06-05	cif/ Updating files of 4338285, 4338286, 4338287, 4338288, 4338289 Original log message: Adding full bibliography for 4338285--4338289.cif.	4338287.cif
112487	2014-05-02	cif/ Adding structures of 4338285, 4338286, 4338287, 4338288, 4338289 via cif-deposit CGI script.	4338287.cif