Crystallography Open Database

Information card for entry 1551057

Preview

Coordinates	1551057.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H83.92 F3 N O7.96 S
Calculated formula	C56 H83.9196 F3 N O7.9598 S
SMILES	c1cc(cc[n+]1c1ccc(cc1)c1cc(OCCCCCCCC)c(OCCCCCCCC)cc1)c1cc(c(cc1)OCCCCCCCC)OCCCCCCCC.FC(F)(S(=O)(=O)[O-])F.O
Title of publication	Ionic N-phenylpyridinium tetracatenar mesogens: competing driving forces in mesophase formation and unprecedented difference in phase stabilisation within a homologous series.
Authors of publication	Herod, Jordan D.; Bates, Martin A.; Whitwood, Adrian C.; Bruce, Duncan W.
Journal of publication	Soft matter
Year of publication	2019
Journal volume	15
Journal issue	22
Pages of publication	4432 - 4436
a	9.2146 ± 0.0003 Å
b	10.5078 ± 0.0003 Å
c	31.019 ± 0.0007 Å
α	92.279 ± 0.002°
β	97.13 ± 0.002°
γ	113.899 ± 0.003°
Cell volume	2711.22 ± 0.15 Å³
Cell temperature	110 ± 0.1 K
Ambient diffraction temperature	110 ± 0.1 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0619
Residual factor for significantly intense reflections	0.0528
Weighted residual factors for significantly intense reflections	0.1422
Weighted residual factors for all reflections included in the refinement	0.151
Goodness-of-fit parameter for all reflections included in the refinement	1.02
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
225355 (current)	2019-11-08	cif/ Updating files of 1551057 Original log message: Adding full bibliography for 1551057.cif.	1551057.cif
215168	2019-05-15	cif/ Adding structures of 1551057 via cif-deposit CGI script.	1551057.cif