Crystallography Open Database

Information card for entry 7225800

Preview

Coordinates	7225800.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H20 N4 O3
Calculated formula	C17 H20 N4 O3
SMILES	OC(=O)c1cc(N/N=C(/c2ccncc2)C)ccc1.O=CN(C)C
Title of publication	Centric and acentric networks using low-symmetry heterotopic carboxylate/pyridyl ligands
Authors of publication	Hall, Gregory S.; Angeles, Melissa J.; Hicks, Jamie; Turner, David R.
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	35
Pages of publication	6614
a	9.875 ± 0.002 Å
b	9.422 ± 0.0019 Å
c	18.577 ± 0.004 Å
α	90°
β	104.92 ± 0.03°
γ	90°
Cell volume	1670.2 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0581
Residual factor for significantly intense reflections	0.0489
Weighted residual factors for significantly intense reflections	0.1342
Weighted residual factors for all reflections included in the refinement	0.1409
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation wavelength	0.7108 Å
Diffraction radiation type	Synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
186346 (current)	2016-09-10	cif/ Updating files of 7225789, 7225790, 7225791, 7225792, 7225793, 7225794, 7225795, 7225796, 7225797, 7225798, 7225799, 7225800, 7225801 Original log message: Adding full bibliography for 7225789--7225801.cif.	7225800.cif
184139	2016-07-02	cif/ Adding structures of 7225789, 7225790, 7225791, 7225792, 7225793, 7225794, 7225795, 7225796, 7225797, 7225798, 7225799, 7225800, 7225801 via cif-deposit CGI script.	7225800.cif