Crystallography Open Database

Information card for entry 1506471

Preview

Coordinates	1506471.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H37 N3 O9
Calculated formula	C31 H37 N3 O9
SMILES	C(c1cc(ccc1OCC(=O)OCC)N)(c1cc(ccc1OCC(=O)OCC)N)c1cc(ccc1OCC(=O)OCC)N
Title of publication	Hydrogen bonded dimers of triurea derivatives of triphenylmethanes.
Authors of publication	Rudzevich, Yuliya; Rudzevich, Valentyn; Schollmeyer, Dieter; Thondorf, Iris; Böhmer, Volker
Journal of publication	Organic letters
Year of publication	2005
Journal volume	7
Journal issue	4
Pages of publication	613 - 616
a	9.86 ± 0.004 Å
b	12.3513 ± 0.0018 Å
c	13.171 ± 0.002 Å
α	100.789 ± 0.013°
β	103.509 ± 0.019°
γ	103.5 ± 0.02°
Cell volume	1466.1 ± 0.7 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0814
Residual factor for significantly intense reflections	0.0757
Weighted residual factors for significantly intense reflections	0.1977
Weighted residual factors for all reflections included in the refinement	0.205
Goodness-of-fit parameter for all reflections included in the refinement	1.059
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1506471.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506471.cif
50341	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 1506471 via cif-deposit CGI script.	1506471.cif