Crystallography Open Database

Information card for entry 7247579

Preview

Coordinates	7247579.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H14 N2 O6
Calculated formula	C15 H14 N2 O6
SMILES	O=N(=O)[O-].O=C(O)c1ccc(/[NH+]=C/c2ccc(OC)cc2)cc1
Title of publication	New Schiff base salts as sources of blue and green light in the solid state: the role of the anion and protonation
Authors of publication	Sobczak, Paulina; Sierański, Tomasz; Świątkowski, Marcin; Trzęsowska-Kruszyńska, Agata
Journal of publication	CrystEngComm
Year of publication	2023
Journal volume	25
Journal issue	44
Pages of publication	6185 - 6193
a	4.83768 ± 0.00017 Å
b	14.8178 ± 0.0005 Å
c	20.0275 ± 0.0006 Å
α	90°
β	95.964 ± 0.003°
γ	90°
Cell volume	1427.88 ± 0.08 Å³
Cell temperature	99.9 ± 0.8 K
Ambient diffraction temperature	99.9 ± 0.8 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0649
Residual factor for significantly intense reflections	0.0568
Weighted residual factors for significantly intense reflections	0.1666
Weighted residual factors for all reflections included in the refinement	0.1731
Goodness-of-fit parameter for all reflections included in the refinement	1.092
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
288773 (current)	2024-01-06	cif/ Updating files of 7247579, 7247580, 7247581, 7247582, 7247583, 7247584, 7247585 Original log message: Adding full bibliography for 7247579--7247585.cif.	7247579.cif
287127	2023-10-27	cif/ Adding structures of 7247579, 7247580, 7247581, 7247582, 7247583, 7247584, 7247585 via cif-deposit CGI script.	7247579.cif