Crystallography Open Database

Information card for entry 7111129

Preview

Coordinates	7111129.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	9,12-bis-(3,5-difluorophenyl)-1,2-carborane
Formula	C14 H16 B10 F4
Calculated formula	C14 H16 B10 F4
SMILES	c1(cc(F)cc(F)c1)[B]1234[BH]567[CH]89%10[CH]%11%12%13[BH]%1458[BH]58%12[BH]27%14[B]248(c4cc(F)cc(F)c4)[BH]473[BH]169[BH]%10%114[BH]%13527
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	6.883 ± 0.004 Å
b	9.709 ± 0.005 Å
c	13.926 ± 0.007 Å
α	84.801 ± 0.019°
β	81.414 ± 0.017°
γ	78.499 ± 0.018°
Cell volume	899.9 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1055
Residual factor for significantly intense reflections	0.0616
Weighted residual factors for significantly intense reflections	0.1492
Weighted residual factors for all reflections included in the refinement	0.1755
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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
181910 (current)	2016-04-06	cif/7 Fixing Z values and formulae	7111129.cif
180225	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.	7111129.cif
96256	2014-01-29	cif/ Adding structures of 7111128, 7111129 via cif-deposit CGI script.	7111129.cif