Crystallography Open Database

Information card for entry 7216054

Preview

Coordinates	7216054.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H19 N3 O
Calculated formula	C21 H19 N3 O
SMILES	n1ccccc1c1nc(cc(OCCCCC#C)c1)c1ncccc1
Title of publication	Polymorphs of 4′-(hex-5-ynyloxy)-2,2′:6′,2″-terpyridine: structural diversity arising from weak intermolecular interactions in the solid state
Authors of publication	Constable, Edwin C.; Housecroft, Catherine E.; Neuburger, Markus; Schaffner, Silvia; Shardlow, Ellen J.
Journal of publication	CrystEngComm
Year of publication	2005
Journal volume	7
Journal issue	98
Pages of publication	599
a	5.6534 ± 0.0002 Å
b	25.5246 ± 0.0009 Å
c	12.1459 ± 0.0003 Å
α	90°
β	94.31 ± 0.002°
γ	90°
Cell volume	1747.71 ± 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	0.0974
Residual factor for significantly intense reflections	0.0595
Weighted residual factors for all reflections	0.2981
Weighted residual factors for significantly intense reflections	0.0698
Weighted residual factors for all reflections included in the refinement	0.0698
Goodness-of-fit parameter for all reflections included in the refinement	0.9646
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7216054.cif
114324	2014-05-23	cif/ Adding structures of 7216054, 7216055 via cif-deposit CGI script.	7216054.cif