Crystallography Open Database

Information card for entry 7247528

Preview

Coordinates	7247528.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H18 N4
Calculated formula	C20 H18 N4
SMILES	n1(ccnc1)Cc1ccc(c2ccc(cc2)Cn2cncc2)cc1
Title of publication	Solvent-induced polymorphism in dipodal N-donor ligands containing a biphenyl core
Authors of publication	Chaudhary, Simran; Kędziera, Dariusz; Rafiński, Zbigniew; Dobrzańska, Liliana
Journal of publication	RSC Advances
Year of publication	2023
Journal volume	13
Journal issue	44
Pages of publication	30625 - 30632
a	18.288 ± 0.0005 Å
b	7.913 ± 0.0002 Å
c	22.3941 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	3240.72 ± 0.14 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.052
Residual factor for significantly intense reflections	0.0382
Weighted residual factors for significantly intense reflections	0.0921
Weighted residual factors for all reflections included in the refinement	0.0989
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7247528.html