Crystallography Open Database

Information card for entry 1548461

Preview

Coordinates	1548461.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H32 B F10 P
Calculated formula	C31 H32 B F10 P
SMILES	[PH+]1(CC[B](CC1)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)c1c(cc(cc1C(C)C)C(C)C)C(C)C
Title of publication	Formation of macrocyclic ring systems by carbonylation of trifunctional P/B/B frustrated Lewis pairs.
Authors of publication	Wang, Long; Dong, Shunxi; Daniliuc, Constantin G.; Liu, Lei; Grimme, Stefan; Knitsch, Robert; Eckert, Hellmut; Hansen, Michael Ryan; Kehr, Gerald; Erker, Gerhard
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	6
Pages of publication	1544 - 1550
a	17.6792 ± 0.0014 Å
b	8.532 ± 0.0007 Å
c	19.5972 ± 0.0015 Å
α	90°
β	99.052 ± 0.004°
γ	90°
Cell volume	2919.2 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0634
Residual factor for significantly intense reflections	0.045
Weighted residual factors for significantly intense reflections	0.0939
Weighted residual factors for all reflections included in the refinement	0.1002
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
228728 (current)	2019-11-17	cif/ Updating files of 1548459, 1548460, 1548461, 1548462, 1548463, 1548464 Original log message: Adding full bibliography for 1548459--1548464.cif.	1548461.cif
204274	2017-12-15	cif/ Adding structures of 1548459, 1548460, 1548461, 1548462, 1548463, 1548464 via cif-deposit CGI script.	1548461.cif