Crystallography Open Database

Information card for entry 1548462

Preview

Coordinates	1548462.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H34 B F10 P
Calculated formula	C40 H34 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(cccc1c1c(cc(cc1C)C)C)c1c(cc(cc1C)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	13.2212 ± 0.0008 Å
b	16.1944 ± 0.0012 Å
c	19.5088 ± 0.0013 Å
α	90°
β	94.223 ± 0.002°
γ	90°
Cell volume	4165.7 ± 0.5 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	0.1101
Residual factor for significantly intense reflections	0.0607
Weighted residual factors for significantly intense reflections	0.1257
Weighted residual factors for all reflections included in the refinement	0.1436
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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
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.	1548462.cif
204274	2017-12-15	cif/ Adding structures of 1548459, 1548460, 1548461, 1548462, 1548463, 1548464 via cif-deposit CGI script.	1548462.cif