Crystallography Open Database

Information card for entry 7111747

Preview

Coordinates	7111747.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H20 N2 O2
Calculated formula	C18 H20 N2 O2
SMILES	o1c(C)c(c(C)n1)Cc1ccc(Cc2c(C)onc2C)cc1
Title of publication	Solid state interconversion of cages and coordination networks via conformational change of a semi-rigid ligand
Authors of publication	Burrows, Andrew D.; Frost, Christopher G.; Mahon, Mary F.; Raithby, Paul R.; Richardson, Christopher; Stevenson, Anna J.
Journal of publication	Chemical Communications
Year of publication	2010
Journal volume	46
Journal issue	28
Pages of publication	5064 - 5066
a	7.031 ± 0.0003 Å
b	14.233 ± 0.0006 Å
c	8.365 ± 0.0005 Å
α	90°
β	100.882 ± 0.002°
γ	90°
Cell volume	822.05 ± 0.07 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.1417
Residual factor for significantly intense reflections	0.0546
Weighted residual factors for significantly intense reflections	0.131
Weighted residual factors for all reflections included in the refinement	0.1674
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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
180231 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/17.	7111747.cif
96762	2014-01-29	cif/ Adding structures of 7111745, 7111746, 7111747 via cif-deposit CGI script.	7111747.cif