Crystallography Open Database

Information card for entry 7246006

Preview

Coordinates	7246006.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H16 N2 O2
Calculated formula	C20 H16 N2 O2
SMILES	Oc1ccccc1/C(=N\N=C\c1ccc(O)cc1)c1ccccc1
Title of publication	Hexagon and network structured organic geometrical isomers with distinct intramolecular H-bonding and stimuli-induced self-reversible fluorescence switching
Authors of publication	Gayathri, Parthasarathy; Ravi, Sasikala; Karthikeyan, Subramanian; Pannipara, Mehboobali; Al-Sehemi, Abdullah G.; Moon, Dohyun; Anthony, Savarimuthu Philip
Journal of publication	CrystEngComm
Year of publication	2023
Journal volume	25
Journal issue	3
Pages of publication	460 - 466
a	8.349 ± 0.0017 Å
b	16.722 ± 0.003 Å
c	11.913 ± 0.002 Å
α	90°
β	95.15 ± 0.03°
γ	90°
Cell volume	1656.5 ± 0.5 Å³
Cell temperature	220 ± 2 K
Ambient diffraction temperature	220 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0578
Residual factor for significantly intense reflections	0.0545
Weighted residual factors for significantly intense reflections	0.1563
Weighted residual factors for all reflections included in the refinement	0.1594
Goodness-of-fit parameter for all reflections included in the refinement	1.108
Diffraction radiation wavelength	0.63 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
281464 (current)	2023-03-04	cif/ Updating files of 7246005, 7246006 Original log message: Adding full bibliography for 7246005--7246006.cif.	7246006.cif
279919	2022-12-16	cif/ Adding structures of 7246005, 7246006 via cif-deposit CGI script.	7246006.cif