Crystallography Open Database

Information card for entry 7225801

Preview

Coordinates	7225801.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H13 N3 O2
Calculated formula	C14 H13 N3 O2
SMILES	OC(=O)c1ccc(N/N=C(/c2ccncc2)C)cc1
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	13.152 ± 0.003 Å
b	8.441 ± 0.0017 Å
c	11.502 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1276.9 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0433
Residual factor for significantly intense reflections	0.0411
Weighted residual factors for significantly intense reflections	0.1059
Weighted residual factors for all reflections included in the refinement	0.1133
Goodness-of-fit parameter for all reflections included in the refinement	1.069
Diffraction radiation wavelength	0.7109 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.	7225801.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.	7225801.cif