Crystallography Open Database

Information card for entry 7112961

Preview

Coordinates	7112961.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	L1
Formula	C28 H20 N2 O4
Calculated formula	C28 H20 N2 O4
SMILES	c1cc(C(=O)OCc2c3ccccc3c(COC(=O)c3ccncc3)c3ccccc23)ccn1
Title of publication	Excimer formation in crystalline and nanostructured coordination polymers.
Authors of publication	Chen, Jing; Neels, Antonia; Fromm, Katharina M.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2010
Journal volume	46
Journal issue	43
Pages of publication	8282 - 8284
a	4.0224 ± 0.0008 Å
b	19.576 ± 0.004 Å
c	13.525 ± 0.003 Å
α	90°
β	93.77 ± 0.03°
γ	90°
Cell volume	1062.7 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.2098
Residual factor for significantly intense reflections	0.1732
Weighted residual factors for significantly intense reflections	0.3722
Weighted residual factors for all reflections included in the refinement	0.3933
Goodness-of-fit parameter for all reflections included in the refinement	1.401
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
180243 (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 7/11/29.	7112961.cif
112185	2014-04-30	cif/ Adding structures of 7112959, 7112960, 7112961 via cif-deposit CGI script.	7112961.cif