Crystallography Open Database

Information card for entry 7127133

Preview

Coordinates	7127133.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C90 H158 N4 Si18
Calculated formula	C90 H158 N4 Si18
Title of publication	Increasing and dispersing strain in pyrene-fused azaacenes.
Authors of publication	Mateos-Martín, Javier; Carini, Marco; Melle-Franco, Manuel; Mateo-Alonso, Aurelio
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	77
Pages of publication	11457 - 11460
a	43.6057 ± 0.0012 Å
b	8.5663 ± 0.0002 Å
c	33.257 ± 0.0009 Å
α	90°
β	101.568 ± 0.003°
γ	90°
Cell volume	12170.5 ± 0.6 Å³
Cell temperature	150.01 ± 0.1 K
Ambient diffraction temperature	150.01 ± 0.1 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1138
Residual factor for significantly intense reflections	0.0933
Weighted residual factors for significantly intense reflections	0.2494
Weighted residual factors for all reflections included in the refinement	0.2693
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
257238 (current)	2020-10-06	cif/ Updating files of 7127131, 7127132, 7127133, 7127134 Original log message: Adding full bibliography for 7127131--7127134.cif.	7127133.cif
255701	2020-08-28	cif/ Adding structures of 7127131, 7127132, 7127133, 7127134 via cif-deposit CGI script.	7127133.cif