Crystallography Open Database

Information card for entry 4081876

Preview

Coordinates	4081876.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H22 B F18 N O2
Calculated formula	C25 H22 B F18 N O2
SMILES	c1(c(cc(cc1C(F)(F)F)C(F)(F)F)C(F)(F)F)[BH](c1c(cc(cc1C(F)(F)F)C(F)(F)F)C(F)(F)F)OC=O.C(C)(C)[NH2+]C(C)C
Title of publication	Synthesis and Reactivity of the CO2Adducts of Amine/Bis(2,4,6-tris(trifluoromethyl)phenyl)borane Pairs
Authors of publication	Lu, Zhenpin; Wang, Yuwen; Liu, Jia; Lin, Yue-jian; Li, Zhen Hua; Wang, Huadong
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	22
Pages of publication	6753
a	9.9456 ± 0.0008 Å
b	14.143 ± 0.0011 Å
c	21.324 ± 0.0018 Å
α	90°
β	99.261 ± 0.001°
γ	90°
Cell volume	2960.4 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0654
Residual factor for significantly intense reflections	0.0499
Weighted residual factors for significantly intense reflections	0.116
Weighted residual factors for all reflections included in the refinement	0.1389
Goodness-of-fit parameter for all reflections included in the refinement	1.002
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
178707 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/18.	4081876.cif
91788	2013-12-13	cif/ Adding structures of 4081872, 4081873, 4081874, 4081875, 4081876, 4081877 via cif-deposit CGI script.	4081876.cif