Crystallography Open Database

Information card for entry 4081872

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Structure parameters

Formula	C25 H18 B F18 N O2
Calculated formula	C25 H18 B F18 N O2
SMILES	B(OC(=O)N(C(C)C)C(C)C)(c1c(cc(cc1C(F)(F)F)C(F)(F)F)C(F)(F)F)c1c(cc(cc1C(F)(F)F)C(F)(F)F)C(F)(F)F
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	9.4744 ± 0.0008 Å
b	20.8186 ± 0.0019 Å
c	14.4371 ± 0.0013 Å
α	90°
β	92.317 ± 0.002°
γ	90°
Cell volume	2845.3 ± 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0704
Residual factor for significantly intense reflections	0.0553
Weighted residual factors for significantly intense reflections	0.1525
Weighted residual factors for all reflections included in the refinement	0.1663
Goodness-of-fit parameter for all reflections included in the refinement	1.009
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
301831 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/08/ Each referenced PubChem compound corresponds to the full crystal structure.	4081872.cif
178707	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.	4081872.cif
91788	2013-12-13	cif/ Adding structures of 4081872, 4081873, 4081874, 4081875, 4081876, 4081877 via cif-deposit CGI script.	4081872.cif