Crystallography Open Database

Information card for entry 7132200

Preview

Coordinates	7132200.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C82 H70 F24 N6 P4
Calculated formula	C82 H70 F24 N6 P4
SMILES	[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[n+]12Cc3ccc(cc3)C[n+]3ccc(cc3)c3ccc(cc3)c3cc[n+](cc3)Cc3ccc(C[n+]4ccc(c5ccc(c(cc1)cc2)cc5)cc4)cc3.c12c(cccc1)cc1c(c2C)cccc1.c12ccccc1cc1c(c2C)cccc1.N#CC.N#CC
Title of publication	Visible light-mediated C(sp3)-H bond functionalization inside an all-organic nanocavity
Authors of publication	Roy, Debojyoti; Paul, Sunandita; Dasgupta, Jyotishman
Journal of publication	Chemical Communications
Year of publication	2023
a	12.3744 ± 0.0005 Å
b	16.8795 ± 0.0005 Å
c	19.4847 ± 0.0008 Å
α	66.889 ± 0.003°
β	79.115 ± 0.003°
γ	85.113 ± 0.003°
Cell volume	3675.6 ± 0.3 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1144
Residual factor for significantly intense reflections	0.0622
Weighted residual factors for significantly intense reflections	0.1606
Weighted residual factors for all reflections included in the refinement	0.1917
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation probe	x-ray
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
286880 (current)	2023-10-11	cif/ Adding structures of 7132200 via cif-deposit CGI script.	7132200.cif