Crystallography Open Database

Information card for entry 2238609

Preview

Coordinates	2238609.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Dipentyl 2,6-diaminobenzo[1,2-<i>b</i>:4,5-<i>b</i>']difuran-3,7-dicarboxylate
Formula	C22 H28 N2 O6
Calculated formula	C22 H28 N2 O6
SMILES	CCCCCOC(=O)c1c(N)oc2c1cc1oc(c(c1c2)C(=O)OCCCCC)N
Title of publication	Dipentyl 2,6-diaminobenzo[1,2-<i>b</i>:4,5-<i>b</i>']difuran-3,7-dicarboxylate
Authors of publication	Roviello, Giuseppina; Borbone, Fabio; Carella, Antonio; Roviello, Giovanni N.; Tuzi, Angela
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	10
Pages of publication	o1526 - o1527
a	8.267 ± 0.001 Å
b	7.994 ± 0.001 Å
c	17.582 ± 0.003 Å
α	90°
β	98.98 ± 0.02°
γ	90°
Cell volume	1147.7 ± 0.3 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	0.1598
Residual factor for significantly intense reflections	0.0548
Weighted residual factors for significantly intense reflections	0.1065
Weighted residual factors for all reflections included in the refinement	0.1343
Goodness-of-fit parameter for all reflections included in the refinement	0.931
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
176798 (current)	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2238609.cif
89545	2013-11-06	cif/ Adding structures of 2238609 via cif-deposit CGI script.	2238609.cif