Crystallography Open Database

Information card for entry 7127131

Preview

Coordinates	7127131.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C94 H150 N4 Si16
Calculated formula	C94 H150 N4 Si16
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	9.8911 ± 0.0002 Å
b	16.0352 ± 0.0004 Å
c	19.2371 ± 0.0005 Å
α	88.17 ± 0.002°
β	76.903 ± 0.002°
γ	73.041 ± 0.002°
Cell volume	2840.61 ± 0.12 Å³
Cell temperature	150.01 ± 0.1 K
Ambient diffraction temperature	150.01 ± 0.1 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0556
Residual factor for significantly intense reflections	0.0477
Weighted residual factors for significantly intense reflections	0.1329
Weighted residual factors for all reflections included in the refinement	0.1419
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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.	7127131.cif
255701	2020-08-28	cif/ Adding structures of 7127131, 7127132, 7127133, 7127134 via cif-deposit CGI script.	7127131.cif