Crystallography Open Database

Information card for entry 7035674

Preview

Coordinates	7035674.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H18 B11 F10 N O3
Calculated formula	C7 H18 B11 F10 N O3
SMILES	[CH]1234[B]567(F)[B]891(F)[B]1%102(F)[B]2%113(F)[B]345(F)[B]45%11([B]%11%102([B]291([B]168(F)[B]734([NH3])[B]5%1121F)F)F)F.O(C)CCOCCOC
Title of publication	Polyfluorinated carba-closo-dodecaboranes with amino and ammonio substituents bonded to boron.
Authors of publication	Konieczka, Szymon Z.; Drisch, Michael; Edkins, Katharina; Hailmann, Michael; Finze, Maik
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2015
Journal volume	44
Journal issue	45
Pages of publication	19576 - 19586
a	8.647 ± 0.005 Å
b	14.863 ± 0.007 Å
c	15.435 ± 0.008 Å
α	90°
β	94.148 ± 0.018°
γ	90°
Cell volume	1978.5 ± 1.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.1245
Residual factor for significantly intense reflections	0.074
Weighted residual factors for significantly intense reflections	0.1521
Weighted residual factors for all reflections included in the refinement	0.1797
Goodness-of-fit parameter for all reflections included in the refinement	1.175
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
171165 (current)	2015-12-09	cif/ Updating files of 7035673, 7035674, 7035675, 7035676, 7035677 Original log message: Adding full bibliography for 7035673--7035677.cif.	7035674.cif
141009	2015-07-08	cif/ Adding structures of 7035673, 7035674, 7035675, 7035676, 7035677 via cif-deposit CGI script.	7035674.cif