Crystallography Open Database

Information card for entry 1560111

Preview

Coordinates	1560111.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C74 H86 Li4 O2 P2 Si4
Calculated formula	C74 H86 Li4 O2 P2 Si4
SMILES	[p]123[c]45[c]67cccc4C=[C]([Si](C)(C)c4ccccc4)([Li]2[O]2CCCC2)[Li]2489[p]%10%11[c]%122[c]4(cccc%12C=[C]([Si](C)(C)c2ccccc2)([Li]%11[O]2CCCC2)[Li]2357[cH]6[c]12[Si](C)(C)c1ccccc1)[cH]8[c]9%10[Si](C)(C)c1ccccc1.Cc1ccccc1.Cc1ccccc1
Title of publication	Sterically constrained tricyclic phosphine: redox behaviour, reductive and oxidative cleavage of P‒C bonds, generation of a dilithium phosphaindole as a promising synthon in phosphine chemistry
Authors of publication	Brand, Alexander; Schulz, Stephen; Hepp, Alexander; Weigand, Jan J.; Uhl, Werner
Journal of publication	Chemical Science
Year of publication	2021
Journal volume	12
Journal issue	10
Pages of publication	3460 - 3474
a	11.4716 ± 0.0004 Å
b	12.6646 ± 0.0005 Å
c	12.7092 ± 0.0005 Å
α	85.944 ± 0.001°
β	86.346 ± 0.001°
γ	68.446 ± 0.001°
Cell volume	1711.6 ± 0.11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.08
Residual factor for significantly intense reflections	0.0579
Weighted residual factors for significantly intense reflections	0.1392
Weighted residual factors for all reflections included in the refinement	0.1479
Goodness-of-fit parameter for all reflections included in the refinement	1.074
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
263678 (current)	2021-04-05	cif/ Updating files of 1560111, 1560112, 1560113, 1560114 Original log message: Adding full bibliography for 1560111--1560114.cif.	1560111.cif
261044	2021-01-19	cif/ Adding structures of 1560111, 1560112, 1560113, 1560114 via cif-deposit CGI script.	1560111.cif