Crystallography Open Database

Information card for entry 7230048

Preview

Coordinates	7230048.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H17 N3 O2
Calculated formula	C18 H17 N3 O2
SMILES	Oc1ccccc1/C=N/c1c(=O)n(n(c1C)C)c1ccccc1
Title of publication	Polynuclear ampyrone based 3d coordination clusters
Authors of publication	Sampani, Stavroula I.; Loukopoulos, Edward; Azam, Mohammad; Griffiths, Kieran; Abdul-Sada, Alaa; Tizzard, Graham; Coles, Simon; Escuer, Albert; Tsipis, Athanassios; Kostakis, George E.
Journal of publication	CrystEngComm
Year of publication	2018
Journal volume	20
Journal issue	10
Pages of publication	1411
a	7.4861 ± 0.0003 Å
b	7.4773 ± 0.0003 Å
c	27.3003 ± 0.001 Å
α	90°
β	95.532 ± 0.004°
γ	90°
Cell volume	1521.04 ± 0.1 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 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	0.0482
Residual factor for significantly intense reflections	0.041
Weighted residual factors for significantly intense reflections	0.104
Weighted residual factors for all reflections included in the refinement	0.1111
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
228895 (current)	2019-11-17	cif/ Updating files of 7230048, 7230049, 7230050, 7230051, 7230052, 7230053, 7230054, 7230055, 7230056, 7230057 Original log message: Adding full bibliography for 7230048--7230057.cif.	7230048.cif
205859	2018-01-30	cif/ Adding structures of 7230048, 7230049, 7230050, 7230051, 7230052, 7230053, 7230054, 7230055, 7230056, 7230057 via cif-deposit CGI script.	7230048.cif