Crystallography Open Database

Information card for entry 7111128

Preview

Coordinates	7111128.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	9,12-bis-(4-fluorophenyl)-1,2-carborane
Formula	C14 H18 B10 F2
Calculated formula	C14 H18 B10 F2
SMILES	Fc1ccc(cc1)[B]1234[B]567(c8ccc(F)cc8)[BH]89%10[CH]%11%12%13[CH]%14%15%16[BH]%178%11[BH]1%14([BH]12%15[BH]2%12%16[BH]461[BH]7%10%132)[BH]359%17
Title of publication	Supramolecular self-assembly directed by carborane C‒H‥F interactions
Authors of publication	Lee, Hans; Knobler, Carolyn B.; Hawthorne, M. Frederick
Journal of publication	Chemical Communications
Year of publication	2000
Journal issue	24
Pages of publication	2485
a	17.504 ± 0.008 Å
b	15.015 ± 0.007 Å
c	27.566 ± 0.014 Å
α	90°
β	91.162 ± 0.01°
γ	90°
Cell volume	7243 ± 6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1194
Residual factor for significantly intense reflections	0.0746
Weighted residual factors for significantly intense reflections	0.1917
Weighted residual factors for all reflections included in the refinement	0.2281
Goodness-of-fit parameter for all reflections included in the refinement	1.011
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuK\α
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180225 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/11.	7111128.cif
118240	2014-06-27	cif/7 Fixing a few Z/formula values	7111128.cif
96256	2014-01-29	cif/ Adding structures of 7111128, 7111129 via cif-deposit CGI script.	7111128.cif