Crystallography Open Database

Information card for entry 7242597

Preview

Coordinates	7242597.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H12 N2 O
Calculated formula	C16 H12 N2 O
SMILES	n1cnc(cc1c1c(O)cccc1)c1ccccc1
Title of publication	Understanding the planar conformations in diarylsubstituted heteroarenes: structural and theoretical insights
Authors of publication	Zia, Mehwash; Hameed, Shahid; Frontera, Antonio; Irran, Elisabeth; Naseer, Muhammad Moazzam
Journal of publication	CrystEngComm
Year of publication	2021
Journal volume	23
Journal issue	17
Pages of publication	3144 - 3151
a	13.0833 ± 0.0003 Å
b	7.64625 ± 0.00015 Å
c	24.185 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	2419.42 ± 0.09 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	4
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	0.0478
Residual factor for significantly intense reflections	0.0377
Weighted residual factors for significantly intense reflections	0.0943
Weighted residual factors for all reflections included in the refinement	0.1038
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
265939 (current)	2021-06-05	cif/ Updating files of 7242597, 7242598, 7242599, 7242600, 7242601, 7242602 Original log message: Adding full bibliography for 7242597--7242602.cif.	7242597.cif
263882	2021-04-06	cif/ Adding structures of 7242597, 7242598, 7242599, 7242600, 7242601, 7242602 via cif-deposit CGI script.	7242597.cif